[(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

C38H45ClN12O6 — CID 158096542

About [(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

[(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 (PubChem CID 158096542) has the molecular formula C38H45ClN12O6 and a molecular weight of 801.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 158096542
• Molecular Formula: C38H45ClN12O6
• Molecular Weight: 801.31 g/mol
• Exact Mass: 800.33
• IUPAC Name: [(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
• SMILES: CN1c2nc(Cl)ncc2OC[C@@H]1CO.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)[C@@H](CO)CO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C19H22N6O3.C11H13N3O.C8H10ClN3O2/c1-12-8-25(11-21-12)15-5-4-13(6-16(15)27-3)22-19-20-7-17-18(23-19)24(2)14(9-26)10-28-17;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2;1-12-5(3-13)4-14-6-2-10-8(9)11-7(6)12/h4-8,11,14,26H,9-10H2,1-3H3,(H,20,22,23);3-7H,12H2,1-2H3;2,5,13H,3-4H2,1H3/t14-;;5-/m0.0/s1
• InChIKey: FOSUATLKVAKFDI-PXHGJWEVSA-N
• XLogP: 4.00
• TPSA: 209.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.31
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CN1c2nc(Cl)ncc2OC[C@@H]1CO.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)[C@@H](CO)CO3)ccc1-n1cnc(C)c1.

What is the InChIKey of [(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?

The InChIKey is FOSUATLKVAKFDI-PXHGJWEVSA-N. The full InChI is InChI=1S/C19H22N6O3.C11H13N3O.C8H10ClN3O2/c1-12-8-25(11-21-12)15-5-4-13(6-16(15)27-3)22-19-20-7-17-18(23-19)24(2)14(9-26)10-28-17;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2;1-12-5(3-13)4-14-6-2-10-8(9)11-7(6)12/h4-8,11,14,26H,9-10H2,1-3H3,(H,20,22,23);3-7H,12H2,1-2H3;2,5,13H,3-4H2,1H3/t14-;;5-/m0.0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 801.31 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 158096542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).