6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

C14H13ClN4O2S — CID 169054296

IUPAC6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(O)Cn1cnc2c(-c3cnsc3)nc(Cl)cc2c1=O
InChIInChI=1S/C14H13ClN4O2S/c1-14(2,21)6-19-7-16-12-9(13(19)20)3-10(15)18-11(12)8-4-17-22-5-8/h3-5,7,21H,6H2,1-2H3
InChIKeyKATORXSDJKHCED-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.34
Rot. Bonds3

About 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 169054296) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID169054296
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(O)Cn1cnc2c(-c3cnsc3)nc(Cl)cc2c1=O
InChIInChI=1S/C14H13ClN4O2S/c1-14(2,21)6-19-7-16-12-9(13(19)20)3-10(15)18-11(12)8-4-17-22-5-8/h3-5,7,21H,6H2,1-2H3
InChIKeyKATORXSDJKHCED-UHFFFAOYSA-N
XLogP2.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
CID 170214984
6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one
CID 172611990
3-(2-hydroxy-2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 110896890
5-chloro-3-(2-hydroxy-2-methylpropyl)imidazo[4,5-b]pyridin-6-ol
CID 178129898
5-(3-ethyl-4-oxo-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-6-yl)pyridine-2-carboxylic acid
CID 170220230
3-bromo-5-(2-hydroxy-2-methylpropyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110932658
3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
CID 170219523
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 170215002
6-(cyclohexen-1-yl)-3-ethyl-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one;methanol
CID 156743150
8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 166514518
3-(3-hydroxy-2,2-dimethylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39796651

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (CID 169054296) is 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is CC(C)(O)Cn1cnc2c(-c3cnsc3)nc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KATORXSDJKHCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-14(2,21)6-19-7-16-12-9(13(19)20)3-10(15)18-11(12)8-4-17-22-5-8/h3-5,7,21H,6H2,1-2H3.
What are the key properties of 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 336.80 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 169054296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).