4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

C19H24ClN5 — CID 133460876

IUPAC4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCN(Cc4ccc(Cl)nc4)CC3)n1)CCCC2
InChIInChI=1S/C19H24ClN5/c1-14-22-17-5-3-2-4-16(17)19(23-14)25-10-8-24(9-11-25)13-15-6-7-18(20)21-12-15/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeySVTXFWVJBJHKLJ-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.03
Rot. Bonds3

About 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 133460876) has the molecular formula C19H24ClN5 and a molecular weight of 357.89 g/mol. Its IUPAC name is 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID133460876
Molecular FormulaC19H24ClN5
Molecular Weight357.89 g/mol
Exact Mass357.17
IUPAC Name4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCN(Cc4ccc(Cl)nc4)CC3)n1)CCCC2
InChIInChI=1S/C19H24ClN5/c1-14-22-17-5-3-2-4-16(17)19(23-14)25-10-8-24(9-11-25)13-15-6-7-18(20)21-12-15/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeySVTXFWVJBJHKLJ-UHFFFAOYSA-N
XLogP3.03
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline 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 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (CID 133460876) is 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is Cc1nc2c(c(N3CCN(Cc4ccc(Cl)nc4)CC3)n1)CCCC2.
What is the InChIKey of 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is SVTXFWVJBJHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5/c1-14-22-17-5-3-2-4-16(17)19(23-14)25-10-8-24(9-11-25)13-15-6-7-18(20)21-12-15/h6-7,12H,2-5,8-11,13H2,1H3.
What are the key properties of 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 357.89 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 133460876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).