6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one

C129H131ClN26O20 — CID 161163812

IUPAC6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.NC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Cl)c4)n3)cc2N1CCN1CCOCC1.O=C1COc2ccc(-c3ccnc(Nc4cccc(O)c4)n3)cc2N1CCN1CCOCC1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)n3)cc2N1CCN1CCOCC1
InChIInChI=1S/C30H29N5O4.C26H27N5O5.C25H26N6O4.C24H24ClN5O3.C24H25N5O4/c36-29-21-38-28-10-9-22(19-27(28)35(29)14-13-34-15-17-37-18-16-34)26-11-12-31-30(33-26)32-23-5-4-8-25(20-23)39-24-6-2-1-3-7-24;1-34-25(33)19-3-2-4-20(15-19)28-26-27-8-7-21(29-26)18-5-6-23-22(16-18)31(24(32)17-36-23)10-9-30-11-13-35-14-12-30;26-24(33)18-2-1-3-19(14-18)28-25-27-7-6-20(29-25)17-4-5-22-21(15-17)31(23(32)16-35-22)9-8-30-10-12-34-13-11-30;25-18-2-1-3-19(15-18)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-33-22)9-8-29-10-12-32-13-11-29;30-19-3-1-2-18(15-19)26-24-25-7-6-20(27-24)17-4-5-22-21(14-17)29(23(31)16-33-22)9-8-28-10-12-32-13-11-28/h1-12,19-20H,13-18,21H2,(H,31,32,33);2-8,15-16H,9-14,17H2,1H3,(H,27,28,29);1-7,14-15H,8-13,16H2,(H2,26,33)(H,27,28,29);1-7,14-15H,8-13,16H2,(H,26,27,28);1-7,14-15,30H,8-13,16H2,(H,25,26,27)
InChIKeyUQGPIMYLXFTMQI-UHFFFAOYSA-N
MW2401.08 g/mol
LogP15.76
Rot. Bonds34

About 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one

6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 161163812) has the molecular formula C129H131ClN26O20 and a molecular weight of 2401.08 g/mol. Its IUPAC name is 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID161163812
Molecular FormulaC129H131ClN26O20
Molecular Weight2401.08 g/mol
Exact Mass2398.97
IUPAC Name6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.NC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Cl)c4)n3)cc2N1CCN1CCOCC1.O=C1COc2ccc(-c3ccnc(Nc4cccc(O)c4)n3)cc2N1CCN1CCOCC1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)n3)cc2N1CCN1CCOCC1
InChIInChI=1S/C30H29N5O4.C26H27N5O5.C25H26N6O4.C24H24ClN5O3.C24H25N5O4/c36-29-21-38-28-10-9-22(19-27(28)35(29)14-13-34-15-17-37-18-16-34)26-11-12-31-30(33-26)32-23-5-4-8-25(20-23)39-24-6-2-1-3-7-24;1-34-25(33)19-3-2-4-20(15-19)28-26-27-8-7-21(29-26)18-5-6-23-22(16-18)31(24(32)17-36-23)10-9-30-11-13-35-14-12-30;26-24(33)18-2-1-3-19(14-18)28-25-27-7-6-20(29-25)17-4-5-22-21(15-17)31(23(32)16-35-22)9-8-30-10-12-34-13-11-30;25-18-2-1-3-19(15-18)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-33-22)9-8-29-10-12-32-13-11-29;30-19-3-1-2-18(15-19)26-24-25-7-6-20(27-24)17-4-5-22-21(14-17)29(23(31)16-33-22)9-8-28-10-12-32-13-11-28/h1-12,19-20H,13-18,21H2,(H,31,32,33);2-8,15-16H,9-14,17H2,1H3,(H,27,28,29);1-7,14-15H,8-13,16H2,(H2,26,33)(H,27,28,29);1-7,14-15H,8-13,16H2,(H,26,27,28);1-7,14-15,30H,8-13,16H2,(H,25,26,27)
InChIKeyUQGPIMYLXFTMQI-UHFFFAOYSA-N
XLogP15.76
TPSA497.95 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002401.08
LogP ≤ 515.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

Analyze 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one (CID 161163812) is 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one is COC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.NC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Cl)c4)n3)cc2N1CCN1CCOCC1.O=C1COc2ccc(-c3ccnc(Nc4cccc(O)c4)n3)cc2N1CCN1CCOCC1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)n3)cc2N1CCN1CCOCC1.
What is the InChIKey of 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is UQGPIMYLXFTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4.C26H27N5O5.C25H26N6O4.C24H24ClN5O3.C24H25N5O4/c36-29-21-38-28-10-9-22(19-27(28)35(29)14-13-34-15-17-37-18-16-34)26-11-12-31-30(33-26)32-23-5-4-8-25(20-23)39-24-6-2-1-3-7-24;1-34-25(33)19-3-2-4-20(15-19)28-26-27-8-7-21(29-26)18-5-6-23-22(16-18)31(24(32)17-36-23)10-9-30-11-13-35-14-12-30;26-24(33)18-2-1-3-19(14-18)28-25-27-7-6-20(29-25)17-4-5-22-21(15-17)31(23(32)16-35-22)9-8-30-10-12-34-13-11-30;25-18-2-1-3-19(15-18)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-33-22)9-8-29-10-12-32-13-11-29;30-19-3-1-2-18(15-19)26-24-25-7-6-20(27-24)17-4-5-22-21(14-17)29(23(31)16-33-22)9-8-28-10-12-32-13-11-28/h1-12,19-20H,13-18,21H2,(H,31,32,33);2-8,15-16H,9-14,17H2,1H3,(H,27,28,29);1-7,14-15H,8-13,16H2,(H2,26,33)(H,27,28,29);1-7,14-15H,8-13,16H2,(H,26,27,28);1-7,14-15,30H,8-13,16H2,(H,25,26,27).
What are the key properties of 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?
6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 2401.08 g/mol, XLogP of 15.76, 34 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 161163812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).