4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C14H21ClN2O — CID 116706258

IUPAC4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCCCC(OC)c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C14H21ClN2O/c1-3-7-12(18-2)14-16-11-9-6-4-5-8-10(11)13(15)17-14/h12H,3-9H2,1-2H3
InChIKeyCLUUAHRIDGRTSS-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.89
Rot. Bonds4

About 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 116706258) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID116706258
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCCCC(OC)c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C14H21ClN2O/c1-3-7-12(18-2)14-16-11-9-6-4-5-8-10(11)13(15)17-14/h12H,3-9H2,1-2H3
InChIKeyCLUUAHRIDGRTSS-UHFFFAOYSA-N
XLogP3.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine 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-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 116706258) is 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is CCCC(OC)c1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is CLUUAHRIDGRTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-7-12(18-2)14-16-11-9-6-4-5-8-10(11)13(15)17-14/h12H,3-9H2,1-2H3.
What are the key properties of 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 268.79 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 116706258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).