5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C20H18FN5O3 — CID 66713580

IUPAC5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIInChI=1S/C20H18FN5O3/c1-10-6-13(8-17(28-3)11(10)2)24-19-22-9-14(21)18(26-19)23-12-4-5-16-15(7-12)25-20(27)29-16/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKeyRQRZPALQEBGRPO-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.16
Rot. Bonds5

About 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66713580) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66713580
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIInChI=1S/C20H18FN5O3/c1-10-6-13(8-17(28-3)11(10)2)24-19-22-9-14(21)18(26-19)23-12-4-5-16-15(7-12)25-20(27)29-16/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKeyRQRZPALQEBGRPO-UHFFFAOYSA-N
XLogP4.16
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713484
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[5-chloro-2-(3-ethoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 87120593
5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071421
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
benzenesulfonic acid;5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 56654395
5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071392
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659938
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713546
[2-(4-fluoro-3-methoxy-5-methylanilino)-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate
CID 66713757

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66713580) is 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C.
What is the InChIKey of 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is RQRZPALQEBGRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-10-6-13(8-17(28-3)11(10)2)24-19-22-9-14(21)18(26-19)23-12-4-5-16-15(7-12)25-20(27)29-16/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 395.39 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66713580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).