1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C20H26N4O2 — CID 113194140

IUPAC1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C20H26N4O2/c1-15-14-18(24-12-9-17(10-13-24)19(25)26)23-20(22-15)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,25,26)(H,21,22,23)
InChIKeySCTWDYATUWVDSU-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.13
Rot. Bonds7

About 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194140) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194140
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C20H26N4O2/c1-15-14-18(24-12-9-17(10-13-24)19(25)26)23-20(22-15)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,25,26)(H,21,22,23)
InChIKeySCTWDYATUWVDSU-UHFFFAOYSA-N
XLogP3.13
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
4-methyl-6-(4-phenylpiperazin-1-yl)-N-(3-phenylpropyl)pyrimidin-2-amine
CID 112922173
1-[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194099
1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194114
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 56699978
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194172
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-phenylpropanamide
CID 121075251
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
N-cyclohexyl-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109322833
1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194169

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194140) is 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1cc(N2CCC(C(=O)O)CC2)nc(NCCCc2ccccc2)n1.
What is the InChIKey of 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is SCTWDYATUWVDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-14-18(24-12-9-17(10-13-24)19(25)26)23-20(22-15)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).