5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C16H20ClN5O2 — CID 137291672

IUPAC5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCC(C)(O)[C@@H]1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C16H20ClN5O2/c1-16(2,24)11-9-22(8-7-19-11)14-12(17)15(23)21-13(20-14)10-3-5-18-6-4-10/h3-6,11,19,24H,7-9H2,1-2H3,(H,20,21,23)/t11-/m0/s1
InChIKeyIBEINCGGYJESPI-NSHDSACASA-N
MW349.82 g/mol
LogP1.03
Rot. Bonds3

About 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 137291672) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID137291672
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCC(C)(O)[C@@H]1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C16H20ClN5O2/c1-16(2,24)11-9-22(8-7-19-11)14-12(17)15(23)21-13(20-14)10-3-5-18-6-4-10/h3-6,11,19,24H,7-9H2,1-2H3,(H,20,21,23)/t11-/m0/s1
InChIKeyIBEINCGGYJESPI-NSHDSACASA-N
XLogP1.03
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291594
5-chloro-2-pyridin-4-yl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137291610
4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291591
5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 146521380
5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291548
1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 137291501
5-chloro-4-[(3Z)-3-(2-hydroxyethylidene)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 142309363
5-chloro-4-[2-(2-methylpropyl)morpholin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291499
5-chloro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291463
(2R)-1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 137291643
2-[4-[2-(4-fluorophenyl)-3-pyridin-4-ylimidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]propan-2-ol
CID 68516909
5-chloro-4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137289020

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 137291672) is 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is CC(C)(O)[C@@H]1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1.
What is the InChIKey of 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is IBEINCGGYJESPI-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-16(2,24)11-9-22(8-7-19-11)14-12(17)15(23)21-13(20-14)10-3-5-18-6-4-10/h3-6,11,19,24H,7-9H2,1-2H3,(H,20,21,23)/t11-/m0/s1.
What are the key properties of 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 349.82 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137291672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).