1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

C21H28N4O2 — CID 113194172

IUPAC1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCc1cccc(CC)c1Nc1nc(C)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C21H28N4O2/c1-4-15-7-6-8-16(5-2)19(15)24-21-22-14(3)13-18(23-21)25-11-9-17(10-12-25)20(26)27/h6-8,13,17H,4-5,9-12H2,1-3H3,(H,26,27)(H,22,23,24)
InChIKeyKWFKRAWSHVBWEC-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194172) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194172
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCc1cccc(CC)c1Nc1nc(C)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C21H28N4O2/c1-4-15-7-6-8-16(5-2)19(15)24-21-22-14(3)13-18(23-21)25-11-9-17(10-12-25)20(26)27/h6-8,13,17H,4-5,9-12H2,1-3H3,(H,26,27)(H,22,23,24)
InChIKeyKWFKRAWSHVBWEC-UHFFFAOYSA-N
XLogP3.95
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-diethylphenyl)-4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112910772
1-[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194099
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194179
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
ethyl 4-[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923300
1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194169
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194114
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-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194172) is 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is CCc1cccc(CC)c1Nc1nc(C)cc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is KWFKRAWSHVBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-15-7-6-8-16(5-2)19(15)24-21-22-14(3)13-18(23-21)25-11-9-17(10-12-25)20(26)27/h6-8,13,17H,4-5,9-12H2,1-3H3,(H,26,27)(H,22,23,24).
What are the key properties of 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).