1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C18H22N4O2 — CID 113192758

IUPAC1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(C)c(Nc2cc(N3CCC(C(=O)O)CC3)ncn2)c1
InChIInChI=1S/C18H22N4O2/c1-12-3-4-13(2)15(9-12)21-16-10-17(20-11-19-16)22-7-5-14(6-8-22)18(23)24/h3-4,9-11,14H,5-8H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyBERGSXLKWAUELE-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.14
Rot. Bonds4

About 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113192758) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113192758
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(C)c(Nc2cc(N3CCC(C(=O)O)CC3)ncn2)c1
InChIInChI=1S/C18H22N4O2/c1-12-3-4-13(2)15(9-12)21-16-10-17(20-11-19-16)22-7-5-14(6-8-22)18(23)24/h3-4,9-11,14H,5-8H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyBERGSXLKWAUELE-UHFFFAOYSA-N
XLogP3.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856426
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192836
1-[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193605
1-[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193637
1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192822
1-[4-[6-(2,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858448
N-(5-fluoro-2-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282467
N-(5-chloro-2-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855741
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858485
[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53170560

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113192758) is 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1ccc(C)c(Nc2cc(N3CCC(C(=O)O)CC3)ncn2)c1.
What is the InChIKey of 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is BERGSXLKWAUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-3-4-13(2)15(9-12)21-16-10-17(20-11-19-16)22-7-5-14(6-8-22)18(23)24/h3-4,9-11,14H,5-8H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113192758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).