9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C27H28N6O4 — CID 21069979

About 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 21069979) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• PubChem CID: 21069979
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• SMILES: Cc1ncn(-c2ccccc2CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CCOC3(C)C)n1
• InChI: InChI=1S/C27H28N6O4/c1-18-29-17-33(31-18)21-12-8-7-11-20(21)15-28-24(34)22-23(36-16-19-9-5-4-6-10-19)25(35)32-13-14-37-27(2,3)26(32)30-22/h4-12,17H,13-16H2,1-3H3,(H,28,34)
• InChIKey: DUKFXRIDLYRQFY-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

The IUPAC name of 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 21069979) is 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

What is the SMILES notation for 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

The canonical SMILES for 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is Cc1ncn(-c2ccccc2CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CCOC3(C)C)n1.

What is the InChIKey of 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

The InChIKey is DUKFXRIDLYRQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-18-29-17-33(31-18)21-12-8-7-11-20(21)15-28-24(34)22-23(36-16-19-9-5-4-6-10-19)25(35)32-13-14-37-27(2,3)26(32)30-22/h4-12,17H,13-16H2,1-3H3,(H,28,34).

What are the key properties of 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 21069979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).