2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide

C18H16N4O4S — CID 134046757

IUPAC2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H16N4O4S/c1-10-6-7-12(22(24)25)9-13(10)20-17(23)15-11(2)19-16(21-18(15)27-3)14-5-4-8-26-14/h4-9H,1-3H3,(H,20,23)
InChIKeySJTPSGXQWAWLNQ-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.24
Rot. Bonds5

About 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide

2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 134046757) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID134046757
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H16N4O4S/c1-10-6-7-12(22(24)25)9-13(10)20-17(23)15-11(2)19-16(21-18(15)27-3)14-5-4-8-26-14/h4-9H,1-3H3,(H,20,23)
InChIKeySJTPSGXQWAWLNQ-UHFFFAOYSA-N
XLogP4.24
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide (CID 134046757) is 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is SJTPSGXQWAWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-10-6-7-12(22(24)25)9-13(10)20-17(23)15-11(2)19-16(21-18(15)27-3)14-5-4-8-26-14/h4-9H,1-3H3,(H,20,23).
What are the key properties of 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide?
2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 134046757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).