4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C13H19ClN2O — CID 65095175

IUPAC4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCOCCCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H19ClN2O/c1-17-9-5-8-12-15-11-7-4-2-3-6-10(11)13(14)16-12/h2-9H2,1H3
InChIKeyCPVNQXOQGDHBPO-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.98
Rot. Bonds4

About 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 65095175) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID65095175
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCOCCCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H19ClN2O/c1-17-9-5-8-12-15-11-7-4-2-3-6-10(11)13(14)16-12/h2-9H2,1H3
InChIKeyCPVNQXOQGDHBPO-UHFFFAOYSA-N
XLogP2.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 65095175) is 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is COCCCc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is CPVNQXOQGDHBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-17-9-5-8-12-15-11-7-4-2-3-6-10(11)13(14)16-12/h2-9H2,1H3.
What are the key properties of 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 254.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 65095175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).