5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C17H21ClN4O2 — CID 146521380

IUPAC5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCC(C)(O)[C@@H]1CC(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,24)12-9-11(5-8-20-12)14-13(18)16(23)22-15(21-14)10-3-6-19-7-4-10/h3-4,6-7,11-12,20,24H,5,8-9H2,1-2H3,(H,21,22,23)/t11?,12-/m0/s1
InChIKeyOABPKZUBMRSMEP-KIYNQFGBSA-N
MW348.83 g/mol
LogP2.09
Rot. Bonds3

About 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 146521380) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID146521380
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCC(C)(O)[C@@H]1CC(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,24)12-9-11(5-8-20-12)14-13(18)16(23)22-15(21-14)10-3-6-19-7-4-10/h3-4,6-7,11-12,20,24H,5,8-9H2,1-2H3,(H,21,22,23)/t11?,12-/m0/s1
InChIKeyOABPKZUBMRSMEP-KIYNQFGBSA-N
XLogP2.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 146521380) is 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is CC(C)(O)[C@@H]1CC(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1.
What is the InChIKey of 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is OABPKZUBMRSMEP-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(2,24)12-9-11(5-8-20-12)14-13(18)16(23)22-15(21-14)10-3-6-19-7-4-10/h3-4,6-7,11-12,20,24H,5,8-9H2,1-2H3,(H,21,22,23)/t11?,12-/m0/s1.
What are the key properties of 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 348.83 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 146521380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).