2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C9H10Cl2N2 — CID 12602865

IUPAC2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C9H10Cl2N2/c10-8-6-4-2-1-3-5-7(6)12-9(11)13-8/h1-5H2
InChIKeyWJMGVBPDXSHYBU-UHFFFAOYSA-N
MW217.10 g/mol
LogP3.05
Rot. Bonds

About 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 12602865) has the molecular formula C9H10Cl2N2 and a molecular weight of 217.10 g/mol. Its IUPAC name is 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID12602865
Molecular FormulaC9H10Cl2N2
Molecular Weight217.10 g/mol
Exact Mass216.02
IUPAC Name2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C9H10Cl2N2/c10-8-6-4-2-1-3-5-7(6)12-9(11)13-8/h1-5H2
InChIKeyWJMGVBPDXSHYBU-UHFFFAOYSA-N
XLogP3.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 12602865) is 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Clc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is WJMGVBPDXSHYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2/c10-8-6-4-2-1-3-5-7(6)12-9(11)13-8/h1-5H2.
What are the key properties of 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 217.10 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 12602865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).