(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

C₂₄H₂₄N₆O₂ — CID 118238206

About (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

(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 (PubChem CID 118238206) has the molecular formula C₂₄H₂₄N₆O₂ and a molecular weight of 428.50 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118238206
• Molecular Formula: C₂₄H₂₄N₆O₂
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: (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
• SMILES: COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H24N6O2/c1-16-13-30(15-26-16)19-10-9-18(11-21(19)31-3)27-24-25-12-22-23(28-24)29(2)20(14-32-22)17-7-5-4-6-8-17/h4-13,15,20H,14H2,1-3H3,(H,25,27,28)/t20-/m1/s1
• InChIKey: HAWQWUJQWFQCIG-HXUWFJFHSA-N
• XLogP: 4.29
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1.

What is the InChIKey of (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?

The InChIKey is HAWQWUJQWFQCIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-13-30(15-26-16)19-10-9-18(11-21(19)31-3)27-24-25-12-22-23(28-24)29(2)20(14-32-22)17-7-5-4-6-8-17/h4-13,15,20H,14H2,1-3H3,(H,25,27,28)/t20-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 428.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118238206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118238206 — identifiers, structure, computed properties (public domain)

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