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

C40H49ClN12O4 — CID 158772352

IUPAC2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCN1c2nc(Cl)ncc2OCC1(C)C.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(C)(C)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H24N6O2.C11H13N3O.C9H12ClN3O/c1-13-10-26(12-22-13)15-7-6-14(8-16(15)27-5)23-19-21-9-17-18(24-19)25(4)20(2,3)11-28-17;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2;1-9(2)5-14-6-4-11-8(10)12-7(6)13(9)3/h6-10,12H,11H2,1-5H3,(H,21,23,24);3-7H,12H2,1-2H3;4H,5H2,1-3H3
InChIKeyIQAMVEJYAQGHKE-UHFFFAOYSA-N
MW797.37 g/mol
LogP6.84
Rot. Bonds6

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

2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 158772352) has the molecular formula C40H49ClN12O4 and a molecular weight of 797.37 g/mol. Its IUPAC name is 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound Name2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID158772352
Molecular FormulaC40H49ClN12O4
Molecular Weight797.37 g/mol
Exact Mass796.37
IUPAC Name2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCN1c2nc(Cl)ncc2OCC1(C)C.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(C)(C)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H24N6O2.C11H13N3O.C9H12ClN3O/c1-13-10-26(12-22-13)15-7-6-14(8-16(15)27-5)23-19-21-9-17-18(24-19)25(4)20(2,3)11-28-17;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2;1-9(2)5-14-6-4-11-8(10)12-7(6)13(9)3/h6-10,12H,11H2,1-5H3,(H,21,23,24);3-7H,12H2,1-2H3;4H,5H2,1-3H3
InChIKeyIQAMVEJYAQGHKE-UHFFFAOYSA-N
XLogP6.84
TPSA168.65 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.37
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine
CID 157468337
[(7S)-2-chloro-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-7-yl]methanol;3-methoxy-4-(4-methylimidazol-1-yl)aniline;[(7S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-7-yl]methanol
CID 158096542
2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 158741153
2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 158948155
benzene;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
CID 144890338
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144841197
7-cyclobutyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123965914
7-(4-fluoro-4-methylcyclohexyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144890397
7-(methoxymethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123144528
8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050548
8-(2-cyclopropyl-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118051900
N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopentane]-2-amine
CID 118238307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine (CID 158772352) is 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine is CN1c2nc(Cl)ncc2OCC1(C)C.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(C)(C)CO3)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is IQAMVEJYAQGHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.C11H13N3O.C9H12ClN3O/c1-13-10-26(12-22-13)15-7-6-14(8-16(15)27-5)23-19-21-9-17-18(24-19)25(4)20(2,3)11-28-17;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2;1-9(2)5-14-6-4-11-8(10)12-7(6)13(9)3/h6-10,12H,11H2,1-5H3,(H,21,23,24);3-7H,12H2,1-2H3;4H,5H2,1-3H3.
What are the key properties of 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine?
2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 797.37 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 158772352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).