4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C16H17ClN2 — CID 55131237

IUPAC4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCc1ccc(Cc2nc(Cl)c3c(n2)CCC3)cc1C
InChIInChI=1S/C16H17ClN2/c1-10-6-7-12(8-11(10)2)9-15-18-14-5-3-4-13(14)16(17)19-15/h6-8H,3-5,9H2,1-2H3
InChIKeyLIVGAGQLCMPPGL-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.83
Rot. Bonds2

About 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 55131237) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID55131237
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCc1ccc(Cc2nc(Cl)c3c(n2)CCC3)cc1C
InChIInChI=1S/C16H17ClN2/c1-10-6-7-12(8-11(10)2)9-15-18-14-5-3-4-13(14)16(17)19-15/h6-8H,3-5,9H2,1-2H3
InChIKeyLIVGAGQLCMPPGL-UHFFFAOYSA-N
XLogP3.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 55131237) is 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is Cc1ccc(Cc2nc(Cl)c3c(n2)CCC3)cc1C.
What is the InChIKey of 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is LIVGAGQLCMPPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c1-10-6-7-12(8-11(10)2)9-15-18-14-5-3-4-13(14)16(17)19-15/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 272.78 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 55131237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).