2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C16H20N4O2 — CID 50961525

IUPAC2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)Cn1cccc1)CC2
InChIInChI=1S/C16H20N4O2/c1-12-17-14-6-10-20(9-5-13(14)16(22)18(12)2)15(21)11-19-7-3-4-8-19/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyYRVFERDGOQCZAW-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.52
Rot. Bonds2

About 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50961525) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50961525
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)Cn1cccc1)CC2
InChIInChI=1S/C16H20N4O2/c1-12-17-14-6-10-20(9-5-13(14)16(22)18(12)2)15(21)11-19-7-3-4-8-19/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyYRVFERDGOQCZAW-UHFFFAOYSA-N
XLogP0.52
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 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 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50961525) is 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)Cn1cccc1)CC2.
What is the InChIKey of 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is YRVFERDGOQCZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-17-14-6-10-20(9-5-13(14)16(22)18(12)2)15(21)11-19-7-3-4-8-19/h3-4,7-8H,5-6,9-11H2,1-2H3.
What are the key properties of 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 300.36 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50961525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).