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

C22H27ClN6O5 — CID 54684187

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

N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (PubChem CID 54684187) has the molecular formula C22H27ClN6O5 and a molecular weight of 490.95 g/mol. Its IUPAC name is N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[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-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
• PubChem CID: 54684187
• Molecular Formula: C22H27ClN6O5
• Molecular Weight: 490.95 g/mol
• Exact Mass: 490.17
• IUPAC Name: N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
• SMILES: Cc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCNCC3N(C)C(=O)C(=O)N(C)C)cc1Cl
• InChI: InChI=1S/C22H27ClN6O5/c1-12-5-6-13(9-14(12)23)10-25-19(31)16-17(30)20(32)29-8-7-24-11-15(18(29)26-16)28(4)22(34)21(33)27(2)3/h5-6,9,15,24,30H,7-8,10-11H2,1-4H3,(H,25,31)
• InChIKey: CVWQUVBJSFANEP-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.95
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
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-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[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-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (CID 54684187) is N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[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-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[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-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide is Cc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCNCC3N(C)C(=O)C(=O)N(C)C)cc1Cl.

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

The InChIKey is CVWQUVBJSFANEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O5/c1-12-5-6-13(9-14(12)23)10-25-19(31)16-17(30)20(32)29-8-7-24-11-15(18(29)26-16)28(4)22(34)21(33)27(2)3/h5-6,9,15,24,30H,7-8,10-11H2,1-4H3,(H,25,31).

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

N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide has a molecular weight of 490.95 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 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-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 54684187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).