5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one

C16H14N4O3S — CID 135464780

IUPAC5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C16H14N4O3S/c1-9-7-10(2)17-14-13(9)15(21)19-16(18-14)24-8-11-3-5-12(6-4-11)20(22)23/h3-7H,8H2,1-2H3,(H,17,18,19,21)
InChIKeyZYKOTKAPHCABST-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.14
Rot. Bonds4

About 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one

5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135464780) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135464780
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C16H14N4O3S/c1-9-7-10(2)17-14-13(9)15(21)19-16(18-14)24-8-11-3-5-12(6-4-11)20(22)23/h3-7H,8H2,1-2H3,(H,17,18,19,21)
InChIKeyZYKOTKAPHCABST-UHFFFAOYSA-N
XLogP3.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-({4-Hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)-1-(piperidin-1-yl)ethan-1-one
CID 135412573
7-Methyl-2-(3-nitro-phenyl)-[1,8]naphthyridin-4-ol
CID 11391873
7-Methyl-2-(4-nitro-phenyl)-[1,8]naphthyridin-4-ol
CID 13155597
1-(3,4-Dimethylphenyl)-2-[(4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio]ethanone
CID 135423599
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-1H-pyrido[2,3-d]pyrimidin-4-one
CID 135433270
2-((4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio)-N-phenylacetamide
CID 135450655
N,N-Diethyl-2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-ylsulfanyl)-acetamide
CID 135463056
N-[4-(Dimethylamino)phenyl]-2-({4-hydroxy-5,7-dimethylpyrido[2,3-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 135467387
N-(4-bromophenyl)-2-[(4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135514908
Ethanone, 2-(4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-ylsulfanyl)-1-(4-isopropylphenyl)-
CID 135469023
Benzamide, N-(4,6-dimethyl-2-pyridinyl)-4-nitro-
CID 215932
2-({4-Hydroxy-5,7-dimethylpyrido[2,3-D]pyrimidin-2-YL}sulfanyl)-N-(3-methylphenyl)acetamide
CID 135422791

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135464780) is 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)c2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZYKOTKAPHCABST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-9-7-10(2)17-14-13(9)15(21)19-16(18-14)24-8-11-3-5-12(6-4-11)20(22)23/h3-7H,8H2,1-2H3,(H,17,18,19,21).
What are the key properties of 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one?
5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 342.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135464780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).