7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one

C19H25ClN2O — CID 139548693

IUPAC7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one
SMILESCC(C)(C)CCc1ccc(C23CCCC2=CNC(=O)N3)cc1Cl
InChIInChI=1S/C19H25ClN2O/c1-18(2,3)10-8-13-6-7-14(11-16(13)20)19-9-4-5-15(19)12-21-17(23)22-19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,21,22,23)
InChIKeyKGGFOTDLKIEKOP-UHFFFAOYSA-N
MW332.88 g/mol
LogP4.89
Rot. Bonds3

About 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one

7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one (PubChem CID 139548693) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one
PubChem CID139548693
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one
SMILESCC(C)(C)CCc1ccc(C23CCCC2=CNC(=O)N3)cc1Cl
InChIInChI=1S/C19H25ClN2O/c1-18(2,3)10-8-13-6-7-14(11-16(13)20)19-9-4-5-15(19)12-21-17(23)22-19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,21,22,23)
InChIKeyKGGFOTDLKIEKOP-UHFFFAOYSA-N
XLogP4.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one with MolForge

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Related Compounds

3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 139530192
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
CID 139548735
4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid
CID 147668485
3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid
CID 139548705
3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 139548734
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548664
4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid
CID 139548738
3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
CID 139548630
2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid
CID 121465672
chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 146780715
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548562
4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid
CID 139548578

Frequently Asked Questions

What is the IUPAC name of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one (CID 139548693) is 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one is CC(C)(C)CCc1ccc(C23CCCC2=CNC(=O)N3)cc1Cl.
What is the InChIKey of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is KGGFOTDLKIEKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-18(2,3)10-8-13-6-7-14(11-16(13)20)19-9-4-5-15(19)12-21-17(23)22-19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one?
7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 332.88 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 139548693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).