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

C22H27ClN6O5 — CID 54684186

IUPACN'-[2-[(3-chlorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCN1CCn2c(nc(C(=O)NCc3cccc(Cl)c3)c(O)c2=O)C(N(C)C(=O)C(=O)N(C)C)C1
InChIInChI=1S/C22H27ClN6O5/c1-26(2)21(33)22(34)28(4)15-12-27(3)8-9-29-18(15)25-16(17(30)20(29)32)19(31)24-11-13-6-5-7-14(23)10-13/h5-7,10,15,30H,8-9,11-12H2,1-4H3,(H,24,31)
InChIKeyQQPCBEJDSZCOSN-UHFFFAOYSA-N
MW490.95 g/mol
LogP0.07
Rot. Bonds4

About N'-[2-[(3-chlorophenyl)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-chlorophenyl)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 54684186) has the molecular formula C22H27ClN6O5 and a molecular weight of 490.95 g/mol. Its IUPAC name is N'-[2-[(3-chlorophenyl)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 NameN'-[2-[(3-chlorophenyl)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 CID54684186
Molecular FormulaC22H27ClN6O5
Molecular Weight490.95 g/mol
Exact Mass490.17
IUPAC NameN'-[2-[(3-chlorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCN1CCn2c(nc(C(=O)NCc3cccc(Cl)c3)c(O)c2=O)C(N(C)C(=O)C(=O)N(C)C)C1
InChIInChI=1S/C22H27ClN6O5/c1-26(2)21(33)22(34)28(4)15-12-27(3)8-9-29-18(15)25-16(17(30)20(29)32)19(31)24-11-13-6-5-7-14(23)10-13/h5-7,10,15,30H,8-9,11-12H2,1-4H3,(H,24,31)
InChIKeyQQPCBEJDSZCOSN-UHFFFAOYSA-N
XLogP0.07
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[(3-chlorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-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-chlorophenyl)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-chlorophenyl)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 54684186) is N'-[2-[(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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 CN1CCn2c(nc(C(=O)NCc3cccc(Cl)c3)c(O)c2=O)C(N(C)C(=O)C(=O)N(C)C)C1.
What is the InChIKey of N'-[2-[(3-chlorophenyl)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 QQPCBEJDSZCOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O5/c1-26(2)21(33)22(34)28(4)15-12-27(3)8-9-29-18(15)25-16(17(30)20(29)32)19(31)24-11-13-6-5-7-14(23)10-13/h5-7,10,15,30H,8-9,11-12H2,1-4H3,(H,24,31).
What are the key properties of N'-[2-[(3-chlorophenyl)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-chlorophenyl)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 490.95 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3-chlorophenyl)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 54684186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).