2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid

C12H14N4O2 — CID 107543051

IUPAC2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1cc(C#N)nc(N2CCC(CC(=O)O)C2)n1
InChIInChI=1S/C12H14N4O2/c1-8-4-10(6-13)15-12(14-8)16-3-2-9(7-16)5-11(17)18/h4,9H,2-3,5,7H2,1H3,(H,17,18)
InChIKeyFIKLFOXOOCFTPF-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.96
Rot. Bonds3

About 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid

2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 107543051) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
PubChem CID107543051
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1cc(C#N)nc(N2CCC(CC(=O)O)C2)n1
InChIInChI=1S/C12H14N4O2/c1-8-4-10(6-13)15-12(14-8)16-3-2-9(7-16)5-11(17)18/h4,9H,2-3,5,7H2,1H3,(H,17,18)
InChIKeyFIKLFOXOOCFTPF-UHFFFAOYSA-N
XLogP0.96
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 114765472
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 66509632
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552935
6-methyl-2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552489
2-(3-acetylpiperidin-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 107548775
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]methanol
CID 62373112
1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 107542961
1-(4-cyano-6-methylpyrimidin-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 107542962
6-methyl-2-(2-methylmorpholin-4-yl)pyrimidine-4-carbonitrile
CID 107543287
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-[1-(6-cyano-3-pyridinyl)piperidin-3-yl]acetic acid
CID 113320477
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552401

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid (CID 107543051) is 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid is Cc1cc(C#N)nc(N2CCC(CC(=O)O)C2)n1.
What is the InChIKey of 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is FIKLFOXOOCFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-4-10(6-13)15-12(14-8)16-3-2-9(7-16)5-11(17)18/h4,9H,2-3,5,7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid?
2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 107543051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).