2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one

C14H10N4O4S — CID 169074795

IUPAC2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Oc3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2n1
InChIInChI=1S/C14H10N4O4S/c1-23-14-15-7-8-6-11(13(19)16-12(8)17-14)22-10-4-2-9(3-5-10)18(20)21/h2-7H,1H3,(H,15,16,17,19)
InChIKeyWOIFSCKVYXBYJE-UHFFFAOYSA-N
MW330.33 g/mol
LogP2.74
Rot. Bonds4

About 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one

2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169074795) has the molecular formula C14H10N4O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID169074795
Molecular FormulaC14H10N4O4S
Molecular Weight330.33 g/mol
Exact Mass330.04
IUPAC Name2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Oc3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2n1
InChIInChI=1S/C14H10N4O4S/c1-23-14-15-7-8-6-11(13(19)16-12(8)17-14)22-10-4-2-9(3-5-10)18(20)21/h2-7H,1H3,(H,15,16,17,19)
InChIKeyWOIFSCKVYXBYJE-UHFFFAOYSA-N
XLogP2.74
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-methyl-4-(4-nitrophenoxy)-1H-pyrazole
CID 90298593
5-(4-nitrophenoxy)-1H-1,8-naphthyridin-2-one
CID 22936880
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
(1R)-1-[5-(2-methyl-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83124262
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
5-(4-nitrophenoxy)pyridine-2-carbonitrile
CID 115487944
2-(4-nitrophenoxy)-1H-imidazole
CID 123256128
2,4,6-tris[4-(4-nitrophenoxy)phenyl]pyridine
CID 71623316
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 175229399

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one (CID 169074795) is 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(Oc3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2n1.
What is the InChIKey of 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WOIFSCKVYXBYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S/c1-23-14-15-7-8-6-11(13(19)16-12(8)17-14)22-10-4-2-9(3-5-10)18(20)21/h2-7H,1H3,(H,15,16,17,19).
What are the key properties of 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 330.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169074795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).