N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide

C23H29ClN6O5 — CID 54684183

About N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide

N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (PubChem CID 54684183) has the molecular formula C23H29ClN6O5 and a molecular weight of 504.98 g/mol. Its IUPAC name is N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

• Compound Name: N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
• PubChem CID: 54684183
• Molecular Formula: C23H29ClN6O5
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.19
• IUPAC Name: N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
• SMILES: Cc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCN(C)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl
• InChI: InChI=1S/C23H29ClN6O5/c1-13-6-7-14(10-15(13)24)11-25-20(32)17-18(31)21(33)30-9-8-28(4)12-16(19(30)26-17)29(5)23(35)22(34)27(2)3/h6-7,10,16,31H,8-9,11-12H2,1-5H3,(H,25,32)
• InChIKey: DBMLTMBYTFHHJE-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?

The IUPAC name of N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (CID 54684183) is N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide.

What is the SMILES notation for N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?

The canonical SMILES for N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide is Cc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCN(C)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl.

What is the InChIKey of N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?

The InChIKey is DBMLTMBYTFHHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O5/c1-13-6-7-14(10-15(13)24)11-25-20(32)17-18(31)21(33)30-9-8-28(4)12-16(19(30)26-17)29(5)23(35)22(34)27(2)3/h6-7,10,16,31H,8-9,11-12H2,1-5H3,(H,25,32).

What are the key properties of N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?

N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide has a molecular weight of 504.98 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 54684183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).