(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone

C18H21ClN4O2 — CID 95564096

IUPAC(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1CCCN(c2cc(NCCO)ncn2)C1
InChIInChI=1S/C18H21ClN4O2/c19-15-5-3-13(4-6-15)18(25)14-2-1-8-23(11-14)17-10-16(20-7-9-24)21-12-22-17/h3-6,10,12,14,24H,1-2,7-9,11H2,(H,20,21,22)/t14-/m0/s1
InChIKeyZTLLXQRBRAAFCM-AWEZNQCLSA-N
MW360.85 g/mol
LogP2.63
Rot. Bonds6

About (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone

(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone (PubChem CID 95564096) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
PubChem CID95564096
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1CCCN(c2cc(NCCO)ncn2)C1
InChIInChI=1S/C18H21ClN4O2/c19-15-5-3-13(4-6-15)18(25)14-2-1-8-23(11-14)17-10-16(20-7-9-24)21-12-22-17/h3-6,10,12,14,24H,1-2,7-9,11H2,(H,20,21,22)/t14-/m0/s1
InChIKeyZTLLXQRBRAAFCM-AWEZNQCLSA-N
XLogP2.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 56863825
2-(4-chlorophenyl)-N-(6-piperidin-1-ylpyrimidin-4-yl)acetamide
CID 90544473
(3R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 97245441
1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 84590457
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 122327457
N-[(4-chlorophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856024
(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975918
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
4-chloro-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 90545984
(3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 97428720
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone (CID 95564096) is (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone is O=C(c1ccc(Cl)cc1)[C@H]1CCCN(c2cc(NCCO)ncn2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is ZTLLXQRBRAAFCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-15-5-3-13(4-6-15)18(25)14-2-1-8-23(11-14)17-10-16(20-7-9-24)21-12-22-17/h3-6,10,12,14,24H,1-2,7-9,11H2,(H,20,21,22)/t14-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone?
(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 360.85 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 95564096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).