3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one

C13H13N3O3S — CID 822154

IUPAC3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one
SMILESCn1c(SCCc2ccc([N+](=O)[O-])cc2)nccc1=O
InChIInChI=1S/C13H13N3O3S/c1-15-12(17)6-8-14-13(15)20-9-7-10-2-4-11(5-3-10)16(18)19/h2-6,8H,7,9H2,1H3
InChIKeyHKHXBZZOCGQHPB-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.02
Rot. Bonds5

About 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one

3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one (PubChem CID 822154) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one
PubChem CID822154
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one
SMILESCn1c(SCCc2ccc([N+](=O)[O-])cc2)nccc1=O
InChIInChI=1S/C13H13N3O3S/c1-15-12(17)6-8-14-13(15)20-9-7-10-2-4-11(5-3-10)16(18)19/h2-6,8H,7,9H2,1H3
InChIKeyHKHXBZZOCGQHPB-UHFFFAOYSA-N
XLogP2.02
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
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'}

Analyze 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-4(3H)-pyrimidinone
CID 822155
(2E,5E)-5-(4-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1897832
(2E,5E)-5-(3-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1907267
3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
3-Methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197588
(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 70688719
4-[(2-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402760
4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402761
5-methyl-4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402769
7-(4-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974274
(Z)-2-(4-nitrobenzylidene)-6,7-dihydro-2H-thiazolo[3,2-a]pyrimidin-3(5H)-one
CID 912302
4-[(4-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402762

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one (CID 822154) is 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one is Cn1c(SCCc2ccc([N+](=O)[O-])cc2)nccc1=O.
What is the InChIKey of 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one?
The InChIKey is HKHXBZZOCGQHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-15-12(17)6-8-14-13(15)20-9-7-10-2-4-11(5-3-10)16(18)19/h2-6,8H,7,9H2,1H3.
What are the key properties of 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one?
3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one has a molecular weight of 291.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-nitrophenyl)ethylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 822154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).