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

C13H17ClN2 — CID 64981889

IUPAC4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(C2CCC2)nc2c1CCCCC2
InChIInChI=1S/C13H17ClN2/c14-12-10-7-2-1-3-8-11(10)15-13(16-12)9-5-4-6-9/h9H,1-8H2
InChIKeyXVJUSAONBIVOKC-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.67
Rot. Bonds1

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

4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 64981889) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID64981889
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(C2CCC2)nc2c1CCCCC2
InChIInChI=1S/C13H17ClN2/c14-12-10-7-2-1-3-8-11(10)15-13(16-12)9-5-4-6-9/h9H,1-8H2
InChIKeyXVJUSAONBIVOKC-UHFFFAOYSA-N
XLogP3.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 64981889) is 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Clc1nc(C2CCC2)nc2c1CCCCC2.
What is the InChIKey of 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is XVJUSAONBIVOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c14-12-10-7-2-1-3-8-11(10)15-13(16-12)9-5-4-6-9/h9H,1-8H2.
What are the key properties of 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 236.75 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclobutyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 64981889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).