1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid

C16H23ClN4O2 — CID 137339200

IUPAC1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid
SMILESCc1ncc(Cl)c(N2CCC(N3CCCC(C(=O)O)C3)CC2)n1
InChIInChI=1S/C16H23ClN4O2/c1-11-18-9-14(17)15(19-11)20-7-4-13(5-8-20)21-6-2-3-12(10-21)16(22)23/h9,12-13H,2-8,10H2,1H3,(H,22,23)
InChIKeyFJSIZWXXBSZOJN-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.20
Rot. Bonds3

About 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid

1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 137339200) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid
PubChem CID137339200
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid
SMILESCc1ncc(Cl)c(N2CCC(N3CCCC(C(=O)O)C3)CC2)n1
InChIInChI=1S/C16H23ClN4O2/c1-11-18-9-14(17)15(19-11)20-7-4-13(5-8-20)21-6-2-3-12(10-21)16(22)23/h9,12-13H,2-8,10H2,1H3,(H,22,23)
InChIKeyFJSIZWXXBSZOJN-UHFFFAOYSA-N
XLogP2.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553973
(3S)-1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95402526
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 80758601
1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 3162006
N-cyclopropyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 56863023
1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid
CID 118793030
5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-amine
CID 80828314
1-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 70755941
CID 89256954
CID 89256954
[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95554392
2-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-3-yl]ethanamine
CID 137334359
1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)piperidine-3-carboxylic acid
CID 122051110

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid (CID 137339200) is 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid is Cc1ncc(Cl)c(N2CCC(N3CCCC(C(=O)O)C3)CC2)n1.
What is the InChIKey of 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is FJSIZWXXBSZOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-11-18-9-14(17)15(19-11)20-7-4-13(5-8-20)21-6-2-3-12(10-21)16(22)23/h9,12-13H,2-8,10H2,1H3,(H,22,23).
What are the key properties of 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid?
1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 338.84 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 137339200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).