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

C29H31N3O6S — CID 143149693

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

9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 143149693) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is 9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)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-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• PubChem CID: 143149693
• Molecular Formula: C29H31N3O6S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.19
• IUPAC Name: 9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CCOC3(C)C)c(C#CCS(C)(=O)=O)c1
• InChI: InChI=1S/C29H31N3O6S/c1-20-12-13-23(22(17-20)11-8-16-39(4,35)36)18-30-26(33)24-25(37-19-21-9-6-5-7-10-21)27(34)32-14-15-38-29(2,3)28(32)31-24/h5-7,9-10,12-13,17H,14-16,18-19H2,1-4H3,(H,30,33)
• InChIKey: YCYUGAJFRZJQBH-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)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-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 143149693) is 9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)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-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)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-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is Cc1ccc(CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CCOC3(C)C)c(C#CCS(C)(=O)=O)c1.

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

The InChIKey is YCYUGAJFRZJQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-20-12-13-23(22(17-20)11-8-16-39(4,35)36)18-30-26(33)24-25(37-19-21-9-6-5-7-10-21)27(34)32-14-15-38-29(2,3)28(32)31-24/h5-7,9-10,12-13,17H,14-16,18-19H2,1-4H3,(H,30,33).

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

9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 143149693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).