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

C25H31ClN6O5 — CID 54684174

IUPACN'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCN(C2CC2)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl
InChIInChI=1S/C25H31ClN6O5/c1-14-5-6-15(11-17(14)26)12-27-22(34)19-20(33)23(35)32-10-9-31(16-7-8-16)13-18(21(32)28-19)30(4)25(37)24(36)29(2)3/h5-6,11,16,18,33H,7-10,12-13H2,1-4H3,(H,27,34)
InChIKeyHDOUGHBHLFFQBA-UHFFFAOYSA-N
MW531.01 g/mol
LogP0.91
Rot. Bonds5

About N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-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]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (PubChem CID 54684174) has the molecular formula C25H31ClN6O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
PubChem CID54684174
Molecular FormulaC25H31ClN6O5
Molecular Weight531.01 g/mol
Exact Mass530.20
IUPAC NameN'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCN(C2CC2)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl
InChIInChI=1S/C25H31ClN6O5/c1-14-5-6-15(11-17(14)26)12-27-22(34)19-20(33)23(35)32-10-9-31(16-7-8-16)13-18(21(32)28-19)30(4)25(37)24(36)29(2)3/h5-6,11,16,18,33H,7-10,12-13H2,1-4H3,(H,27,34)
InChIKeyHDOUGHBHLFFQBA-UHFFFAOYSA-N
XLogP0.91
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-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]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (CID 54684174) is N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-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]-8-cyclopropyl-3-hydroxy-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]-8-cyclopropyl-3-hydroxy-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(C2CC2)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl.
What is the InChIKey of N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?
The InChIKey is HDOUGHBHLFFQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O5/c1-14-5-6-15(11-17(14)26)12-27-22(34)19-20(33)23(35)32-10-9-31(16-7-8-16)13-18(21(32)28-19)30(4)25(37)24(36)29(2)3/h5-6,11,16,18,33H,7-10,12-13H2,1-4H3,(H,27,34).
What are the key properties of N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-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]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide has a molecular weight of 531.01 g/mol, XLogP of 0.91, 5 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]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 54684174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).