2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

C12H19N5O2 — CID 136880733

IUPAC2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCNC(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C12H19N5O2/c1-13-12(19)17-6-4-8-9(5-7-17)14-11(16(2)3)15-10(8)18/h4-7H2,1-3H3,(H,13,19)(H,14,15,18)
InChIKeyQDWDDPCHLMGTAU-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.42
Rot. Bonds1

About 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 136880733) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
PubChem CID136880733
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCNC(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C12H19N5O2/c1-13-12(19)17-6-4-8-9(5-7-17)14-11(16(2)3)15-10(8)18/h4-7H2,1-3H3,(H,13,19)(H,14,15,18)
InChIKeyQDWDDPCHLMGTAU-UHFFFAOYSA-N
XLogP-0.42
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide 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 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (CID 136880733) is 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is CNC(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is QDWDDPCHLMGTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-13-12(19)17-6-4-8-9(5-7-17)14-11(16(2)3)15-10(8)18/h4-7H2,1-3H3,(H,13,19)(H,14,15,18).
What are the key properties of 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 265.32 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 136880733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).