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

C13H10BrClN2O — CID 136924208

IUPAC2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)c(Br)c2)nc2c1CCC2
InChIInChI=1S/C13H10BrClN2O/c14-9-6-7(4-5-10(9)15)12-16-11-3-1-2-8(11)13(18)17-12/h4-6H,1-3H2,(H,16,17,18)
InChIKeyYXWWEHGRNHIHCL-UHFFFAOYSA-N
MW325.59 g/mol
LogP3.34
Rot. Bonds1

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

2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136924208) has the molecular formula C13H10BrClN2O and a molecular weight of 325.59 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136924208
Molecular FormulaC13H10BrClN2O
Molecular Weight325.59 g/mol
Exact Mass323.97
IUPAC Name2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)c(Br)c2)nc2c1CCC2
InChIInChI=1S/C13H10BrClN2O/c14-9-6-7(4-5-10(9)15)12-16-11-3-1-2-8(11)13(18)17-12/h4-6H,1-3H2,(H,16,17,18)
InChIKeyYXWWEHGRNHIHCL-UHFFFAOYSA-N
XLogP3.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-chlorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136920376
2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683061
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-(3-bromo-4-chlorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729773
2-(2,4-dichlorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975344
2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975277
2-(4-bromo-5-methylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683063
[2-(3-bromo-4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]hydrazine
CID 115568369
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-(3-bromofuran-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136965533
2-(3-bromo-4-chlorophenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 115565726
2-(3-bromo-4-chlorophenyl)-N-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 115568197

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136924208) is 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)c(Br)c2)nc2c1CCC2.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is YXWWEHGRNHIHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O/c14-9-6-7(4-5-10(9)15)12-16-11-3-1-2-8(11)13(18)17-12/h4-6H,1-3H2,(H,16,17,18).
What are the key properties of 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 325.59 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136924208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).