4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid

C19H20N2O2 — CID 175506350

IUPAC4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid
SMILESCC1(c2nc3c(c(-c4ccc(C(=O)O)cc4)n2)CCC3)CCC1
InChIInChI=1S/C19H20N2O2/c1-19(10-3-11-19)18-20-15-5-2-4-14(15)16(21-18)12-6-8-13(9-7-12)17(22)23/h6-9H,2-5,10-11H2,1H3,(H,22,23)
InChIKeyJZWPPNOHPUYHLK-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.77
Rot. Bonds3

About 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid

4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid (PubChem CID 175506350) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid
PubChem CID175506350
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid
SMILESCC1(c2nc3c(c(-c4ccc(C(=O)O)cc4)n2)CCC3)CCC1
InChIInChI=1S/C19H20N2O2/c1-19(10-3-11-19)18-20-15-5-2-4-14(15)16(21-18)12-6-8-13(9-7-12)17(22)23/h6-9H,2-5,10-11H2,1H3,(H,22,23)
InChIKeyJZWPPNOHPUYHLK-UHFFFAOYSA-N
XLogP3.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid (CID 175506350) is 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid is CC1(c2nc3c(c(-c4ccc(C(=O)O)cc4)n2)CCC3)CCC1.
What is the InChIKey of 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid?
The InChIKey is JZWPPNOHPUYHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(10-3-11-19)18-20-15-5-2-4-14(15)16(21-18)12-6-8-13(9-7-12)17(22)23/h6-9H,2-5,10-11H2,1H3,(H,22,23).
What are the key properties of 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid?
4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylcyclobutyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 175506350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).