5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine

C21H22ClN5 — CID 124939630

IUPAC5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2Cc2ccncc2)n1
InChIInChI=1S/C21H22ClN5/c22-17-5-3-4-16(12-17)18-13-25-21(23)26-20(18)19-6-1-2-11-27(19)14-15-7-9-24-10-8-15/h3-5,7-10,12-13,19H,1-2,6,11,14H2,(H2,23,25,26)/t19-/m0/s1
InChIKeyAAVJIWKNYABDCX-IBGZPJMESA-N
MW379.90 g/mol
LogP4.50
Rot. Bonds4

About 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine

5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine (PubChem CID 124939630) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
PubChem CID124939630
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2Cc2ccncc2)n1
InChIInChI=1S/C21H22ClN5/c22-17-5-3-4-16(12-17)18-13-25-21(23)26-20(18)19-6-1-2-11-27(19)14-15-7-9-24-10-8-15/h3-5,7-10,12-13,19H,1-2,6,11,14H2,(H2,23,25,26)/t19-/m0/s1
InChIKeyAAVJIWKNYABDCX-IBGZPJMESA-N
XLogP4.50
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95837004
4-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-5-phenylpyrimidin-2-amine
CID 110266744
5-(3-methoxyphenyl)-4-[(2R)-1-(quinoxalin-6-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
CID 95837063
[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 95837225
5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 95837176
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836986
4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine
CID 175661551
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837208
2-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]acetamide
CID 118740239
5-(4-chlorophenyl)-4-[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
CID 110253193
5-(3-fluorophenyl)-4-[(2R)-1-[[2-(methylamino)-3-pyridinyl]methyl]piperidin-2-yl]pyrimidin-2-amine
CID 95837178
1-[(2R)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 95837164

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine (CID 124939630) is 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2Cc2ccncc2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine?
The InChIKey is AAVJIWKNYABDCX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN5/c22-17-5-3-4-16(12-17)18-13-25-21(23)26-20(18)19-6-1-2-11-27(19)14-15-7-9-24-10-8-15/h3-5,7-10,12-13,19H,1-2,6,11,14H2,(H2,23,25,26)/t19-/m0/s1.
What are the key properties of 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine?
5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine has a molecular weight of 379.90 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 124939630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).