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

C15H16ClN3 — CID 54583743

IUPAC2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESClc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIInChI=1S/C15H16ClN3/c16-13-3-1-2-11(8-13)9-15-18-10-12-4-6-17-7-5-14(12)19-15/h1-3,8,10,17H,4-7,9H2
InChIKeyQBQLRABAJGBGHY-UHFFFAOYSA-N
MW273.77 g/mol
LogP2.41
Rot. Bonds2

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

2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 54583743) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID54583743
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESClc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIInChI=1S/C15H16ClN3/c16-13-3-1-2-11(8-13)9-15-18-10-12-4-6-17-7-5-14(12)19-15/h1-3,8,10,17H,4-7,9H2
InChIKeyQBQLRABAJGBGHY-UHFFFAOYSA-N
XLogP2.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine 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-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 54583743) is 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Clc1cccc(Cc2ncc3c(n2)CCNCC3)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is QBQLRABAJGBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/c16-13-3-1-2-11(8-13)9-15-18-10-12-4-6-17-7-5-14(12)19-15/h1-3,8,10,17H,4-7,9H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 273.77 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 54583743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).