1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C20H26N4O2 — CID 113194169

IUPAC1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(Nc2ccccc2C(C)C)n1
InChIInChI=1S/C20H26N4O2/c1-13(2)16-6-4-5-7-17(16)22-20-21-14(3)12-18(23-20)24-10-8-15(9-11-24)19(25)26/h4-7,12-13,15H,8-11H2,1-3H3,(H,25,26)(H,21,22,23)
InChIKeyDZWNESGAUCRHTE-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.95
Rot. Bonds5

About 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194169) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194169
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(Nc2ccccc2C(C)C)n1
InChIInChI=1S/C20H26N4O2/c1-13(2)16-6-4-5-7-17(16)22-20-21-14(3)12-18(23-20)24-10-8-15(9-11-24)19(25)26/h4-7,12-13,15H,8-11H2,1-3H3,(H,25,26)(H,21,22,23)
InChIKeyDZWNESGAUCRHTE-UHFFFAOYSA-N
XLogP3.95
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194172
1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194179
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
1-[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194099
1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194140
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194220
1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194114
N-(2-chlorophenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913869
4-(azepan-1-yl)-6-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-amine
CID 112926589
1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194000

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194169) is 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1cc(N2CCC(C(=O)O)CC2)nc(Nc2ccccc2C(C)C)n1.
What is the InChIKey of 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is DZWNESGAUCRHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-13(2)16-6-4-5-7-17(16)22-20-21-14(3)12-18(23-20)24-10-8-15(9-11-24)19(25)26/h4-7,12-13,15H,8-11H2,1-3H3,(H,25,26)(H,21,22,23).
What are the key properties of 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).