1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

C13H16N4O2 — CID 107542961

IUPAC1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCc1cc(C#N)nc(N2CCC(C)(C(=O)O)CC2)n1
InChIInChI=1S/C13H16N4O2/c1-9-7-10(8-14)16-12(15-9)17-5-3-13(2,4-6-17)11(18)19/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyLAYCOBLVZFQHAX-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.35
Rot. Bonds2

About 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 107542961) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
PubChem CID107542961
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCc1cc(C#N)nc(N2CCC(C)(C(=O)O)CC2)n1
InChIInChI=1S/C13H16N4O2/c1-9-7-10(8-14)16-12(15-9)17-5-3-13(2,4-6-17)11(18)19/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyLAYCOBLVZFQHAX-UHFFFAOYSA-N
XLogP1.35
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyano-6-methylpyrimidin-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 107542962
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
4-methyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 63124110
2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 107543051
6-methyl-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544516
2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107543240
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404182
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552935
2-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613117
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
2-(3-acetylpiperidin-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 107548775

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (CID 107542961) is 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is Cc1cc(C#N)nc(N2CCC(C)(C(=O)O)CC2)n1.
What is the InChIKey of 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is LAYCOBLVZFQHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-7-10(8-14)16-12(15-9)17-5-3-13(2,4-6-17)11(18)19/h7H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107542961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).