1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid

C25H30N4O3 — CID 163432258

IUPAC1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C2C=NC(Nc3ccc(CCN4CCCC(C(=O)O)C4)cc3)=NC2)cc1
InChIInChI=1S/C25H30N4O3/c1-32-23-10-6-19(7-11-23)21-15-26-25(27-16-21)28-22-8-4-18(5-9-22)12-14-29-13-2-3-20(17-29)24(30)31/h4-11,15,20-21H,2-3,12-14,16-17H2,1H3,(H,27,28)(H,30,31)
InChIKeyARNRJDZXOMYZSD-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.67
Rot. Bonds7

About 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid

1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 163432258) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid
PubChem CID163432258
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C2C=NC(Nc3ccc(CCN4CCCC(C(=O)O)C4)cc3)=NC2)cc1
InChIInChI=1S/C25H30N4O3/c1-32-23-10-6-19(7-11-23)21-15-26-25(27-16-21)28-22-8-4-18(5-9-22)12-14-29-13-2-3-20(17-29)24(30)31/h4-11,15,20-21H,2-3,12-14,16-17H2,1H3,(H,27,28)(H,30,31)
InChIKeyARNRJDZXOMYZSD-UHFFFAOYSA-N
XLogP3.67
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
1-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43440705
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 170458655
2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 163540235
N'-hydroxy-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboximidamide
CID 65444861
1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82256028
1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 42456744
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]acetamide
CID 69347773
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
methyl (3S)-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylate
CID 79038488

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid (CID 163432258) is 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid is COc1ccc(C2C=NC(Nc3ccc(CCN4CCCC(C(=O)O)C4)cc3)=NC2)cc1.
What is the InChIKey of 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is ARNRJDZXOMYZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-32-23-10-6-19(7-11-23)21-15-26-25(27-16-21)28-22-8-4-18(5-9-22)12-14-29-13-2-3-20(17-29)24(30)31/h4-11,15,20-21H,2-3,12-14,16-17H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid?
1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163432258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).