2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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

C48H43Cl3F4N12O4 — CID 157408061

IUPAC2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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(F)c(F)cc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2cc(F)c(F)cc2Cl)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21ClF2N6O2.C13H9Cl2F2N3O.C11H13N3O/c1-13-10-33(12-29-13)19-5-4-14(6-21(19)34-3)30-24-28-9-22-23(31-24)32(2)20(11-35-22)15-7-17(26)18(27)8-16(15)25;1-20-10(6-2-8(16)9(17)3-7(6)14)5-21-11-4-18-13(15)19-12(11)20;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-10,12,20H,11H2,1-3H3,(H,28,30,31);2-4,10H,5H2,1H3;3-7H,12H2,1-2H3
InChIKeyBNYKSLCZWJJZPS-UHFFFAOYSA-N
MW1034.30 g/mol
LogP10.63
Rot. Bonds8

About 2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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 157408061) has the molecular formula C48H43Cl3F4N12O4 and a molecular weight of 1034.30 g/mol. Its IUPAC name is 2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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 CID157408061
Molecular FormulaC48H43Cl3F4N12O4
Molecular Weight1034.30 g/mol
Exact Mass1032.25
IUPAC Name2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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(F)c(F)cc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2cc(F)c(F)cc2Cl)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21ClF2N6O2.C13H9Cl2F2N3O.C11H13N3O/c1-13-10-33(12-29-13)19-5-4-14(6-21(19)34-3)30-24-28-9-22-23(31-24)32(2)20(11-35-22)15-7-17(26)18(27)8-16(15)25;1-20-10(6-2-8(16)9(17)3-7(6)14)5-21-11-4-18-13(15)19-12(11)20;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-10,12,20H,11H2,1-3H3,(H,28,30,31);2-4,10H,5H2,1H3;3-7H,12H2,1-2H3
InChIKeyBNYKSLCZWJJZPS-UHFFFAOYSA-N
XLogP10.63
TPSA168.65 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.30
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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

(7S)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238206
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
CID 50914235
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
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
CID 50914379
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
CID 50914380
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
CID 50914528
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
CID 58075260
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 58075297
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 58075321
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
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
CID 58075359

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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 157408061) is 2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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(F)c(F)cc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2cc(F)c(F)cc2Cl)CO3)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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 BNYKSLCZWJJZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N6O2.C13H9Cl2F2N3O.C11H13N3O/c1-13-10-33(12-29-13)19-5-4-14(6-21(19)34-3)30-24-28-9-22-23(31-24)32(2)20(11-35-22)15-7-17(26)18(27)8-16(15)25;1-20-10(6-2-8(16)9(17)3-7(6)14)5-21-11-4-18-13(15)19-12(11)20;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-10,12,20H,11H2,1-3H3,(H,28,30,31);2-4,10H,5H2,1H3;3-7H,12H2,1-2H3.
What are the key properties of 2-chloro-7-(2-chloro-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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 1034.30 g/mol, XLogP of 10.63, 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-4,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4,5-difluorophenyl)-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 157408061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).