2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C13H11ClN2O — CID 135839356

IUPAC2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCC2
InChIInChI=1S/C13H11ClN2O/c14-9-6-4-8(5-7-9)12-15-11-3-1-2-10(11)13(17)16-12/h4-7H,1-3H2,(H,15,16,17)
InChIKeyDEBMGALIVVKFNL-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.58
Rot. Bonds1

About 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135839356) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135839356
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCC2
InChIInChI=1S/C13H11ClN2O/c14-9-6-4-8(5-7-9)12-15-11-3-1-2-10(11)13(17)16-12/h4-7H,1-3H2,(H,15,16,17)
InChIKeyDEBMGALIVVKFNL-UHFFFAOYSA-N
XLogP2.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135839356) is 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCC2.
What is the InChIKey of 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is DEBMGALIVVKFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c14-9-6-4-8(5-7-9)12-15-11-3-1-2-10(11)13(17)16-12/h4-7H,1-3H2,(H,15,16,17).
What are the key properties of 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 246.70 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135839356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).