1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid

C17H19ClN4O2 — CID 56870301

IUPAC1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESNc1ccnc(N2CCC(Cc3ccc(Cl)cc3)(C(=O)O)CC2)n1
InChIInChI=1S/C17H19ClN4O2/c18-13-3-1-12(2-4-13)11-17(15(23)24)6-9-22(10-7-17)16-20-8-5-14(19)21-16/h1-5,8H,6-7,9-11H2,(H,23,24)(H2,19,20,21)
InChIKeyWVLPGDCESFXALO-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid

1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 56870301) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID56870301
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESNc1ccnc(N2CCC(Cc3ccc(Cl)cc3)(C(=O)O)CC2)n1
InChIInChI=1S/C17H19ClN4O2/c18-13-3-1-12(2-4-13)11-17(15(23)24)6-9-22(10-7-17)16-20-8-5-14(19)21-16/h1-5,8H,6-7,9-11H2,(H,23,24)(H2,19,20,21)
InChIKeyWVLPGDCESFXALO-UHFFFAOYSA-N
XLogP2.63
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56866271
(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 95550282
1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
CID 56872755
1-(4-aminopyrimidin-2-yl)-4-methylazepan-4-ol
CID 107409005
1-(4-aminopyrimidin-2-yl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56908938
1-[1-[(4-chlorophenyl)methyl]cyclopropyl]ethanone
CID 14700145
4-[(4-carbamoylphenyl)methyl]piperidine-1,4-dicarboxylic acid
CID 67419609
1-(4-methoxypyrimidin-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 55166350
4-benzyl-1-(2-chloropyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 22240559
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
4-(aminomethyl)-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 18536528
1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea
CID 122549706

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid (CID 56870301) is 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid is Nc1ccnc(N2CCC(Cc3ccc(Cl)cc3)(C(=O)O)CC2)n1.
What is the InChIKey of 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WVLPGDCESFXALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-13-3-1-12(2-4-13)11-17(15(23)24)6-9-22(10-7-17)16-20-8-5-14(19)21-16/h1-5,8H,6-7,9-11H2,(H,23,24)(H2,19,20,21).
What are the key properties of 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 346.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56870301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).