2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline

C50H45Cl3F6N12O4 — CID 159103899

IUPAC2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline
SMILESCN1c2nc(Cl)ncc2OCC1c1cc(C(F)(F)F)ccc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2cc(C(F)(F)F)ccc2Cl)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22ClF3N6O2.C14H10Cl2F3N3O.C11H13N3O/c1-14-11-35(13-31-14)19-7-5-16(9-21(19)36-3)32-24-30-10-22-23(33-24)34(2)20(12-37-22)17-8-15(25(27,28)29)4-6-18(17)26;1-22-10(6-23-11-5-20-13(16)21-12(11)22)8-4-7(14(17,18)19)2-3-9(8)15;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-11,13,20H,12H2,1-3H3,(H,30,32,33);2-5,10H,6H2,1H3;3-7H,12H2,1-2H3
InChIKeyKDQDCCRGUXIZGB-UHFFFAOYSA-N
MW1098.34 g/mol
LogP12.11
Rot. Bonds8

About 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline

2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline (PubChem CID 159103899) has the molecular formula C50H45Cl3F6N12O4 and a molecular weight of 1098.34 g/mol. Its IUPAC name is 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline
PubChem CID159103899
Molecular FormulaC50H45Cl3F6N12O4
Molecular Weight1098.34 g/mol
Exact Mass1096.27
IUPAC Name2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline
SMILESCN1c2nc(Cl)ncc2OCC1c1cc(C(F)(F)F)ccc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2cc(C(F)(F)F)ccc2Cl)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22ClF3N6O2.C14H10Cl2F3N3O.C11H13N3O/c1-14-11-35(13-31-14)19-7-5-16(9-21(19)36-3)32-24-30-10-22-23(33-24)34(2)20(12-37-22)17-8-15(25(27,28)29)4-6-18(17)26;1-22-10(6-23-11-5-20-13(16)21-12(11)22)8-4-7(14(17,18)19)2-3-9(8)15;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-11,13,20H,12H2,1-3H3,(H,30,32,33);2-5,10H,6H2,1H3;3-7H,12H2,1-2H3
InChIKeyKDQDCCRGUXIZGB-UHFFFAOYSA-N
XLogP12.11
TPSA168.65 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.34
LogP ≤ 512.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline with MolForge

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Related Compounds

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 50914376
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 50914377
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine
CID 58075327
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 58075378
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine
CID 58075443
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 58075455
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 58075470
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 58075696
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-(3-fluoropyrrolidin-1-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine
CID 66709195
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-(3-fluoropyrrolidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 66709334
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-(3-fluoropyrrolidin-1-yl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 66709361
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3-fluoropyrrolidin-1-yl)-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 66709554

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline?
The IUPAC name of 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline (CID 159103899) is 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline.
What is the SMILES notation for 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline?
The canonical SMILES for 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline is CN1c2nc(Cl)ncc2OCC1c1cc(C(F)(F)F)ccc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2cc(C(F)(F)F)ccc2Cl)CO3)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline?
The InChIKey is KDQDCCRGUXIZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2.C14H10Cl2F3N3O.C11H13N3O/c1-14-11-35(13-31-14)19-7-5-16(9-21(19)36-3)32-24-30-10-22-23(33-24)34(2)20(12-37-22)17-8-15(25(27,28)29)4-6-18(17)26;1-22-10(6-23-11-5-20-13(16)21-12(11)22)8-4-7(14(17,18)19)2-3-9(8)15;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-11,13,20H,12H2,1-3H3,(H,30,32,33);2-5,10H,6H2,1H3;3-7H,12H2,1-2H3.
What are the key properties of 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline?
2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline has a molecular weight of 1098.34 g/mol, XLogP of 12.11, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline is sourced from PubChem (CID 159103899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).