3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid

C12H16N2O3 — CID 83858962

IUPAC3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1nc(=O)[nH]c2c1CCC2
InChIInChI=1S/C12H16N2O3/c1-6(2)9(11(15)16)10-7-4-3-5-8(7)13-12(17)14-10/h6,9H,3-5H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyQKXBLLDBZXFSBA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.08
Rot. Bonds3

About 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid

3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid (PubChem CID 83858962) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid
PubChem CID83858962
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1nc(=O)[nH]c2c1CCC2
InChIInChI=1S/C12H16N2O3/c1-6(2)9(11(15)16)10-7-4-3-5-8(7)13-12(17)14-10/h6,9H,3-5H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyQKXBLLDBZXFSBA-UHFFFAOYSA-N
XLogP1.08
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid
CID 83858971
4-[(1S)-1-aminoethyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83858946
4-(1-aminopropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one
CID 83858997
4-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83847337
2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid
CID 83859012
4-propan-2-yl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one
CID 83846404
2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-carbonitrile
CID 39235676
1-(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)cyclopropane-1-carboxylic acid
CID 83858991
4-(methylaminomethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83846400
4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 163611236
3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 83818293
4-(2-amino-2-methylpropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83858969

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid (CID 83858962) is 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid is CC(C)C(C(=O)O)c1nc(=O)[nH]c2c1CCC2.
What is the InChIKey of 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid?
The InChIKey is QKXBLLDBZXFSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-6(2)9(11(15)16)10-7-4-3-5-8(7)13-12(17)14-10/h6,9H,3-5H2,1-2H3,(H,15,16)(H,13,14,17).
What are the key properties of 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid?
3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)butanoic acid is sourced from PubChem (CID 83858962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).