2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide

C21H20N6O2S — CID 78847794

IUPAC2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H20N6O2S/c1-14-18(21(30-2)26-19(25-14)17-4-3-9-29-17)20(28)23-10-15-5-7-16(8-6-15)11-27-13-22-12-24-27/h3-9,12-13H,10-11H2,1-2H3,(H,23,28)
InChIKeyZPLVGYILGDLRCS-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.34
Rot. Bonds7

About 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 78847794) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID78847794
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H20N6O2S/c1-14-18(21(30-2)26-19(25-14)17-4-3-9-29-17)20(28)23-10-15-5-7-16(8-6-15)11-27-13-22-12-24-27/h3-9,12-13H,10-11H2,1-2H3,(H,23,28)
InChIKeyZPLVGYILGDLRCS-UHFFFAOYSA-N
XLogP3.34
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 134052941
N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 78886042
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 55549884
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 78887529
2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 18132456
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-5-carboxamide
CID 52658925
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 18132522
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55624938
6-(furan-2-yl)-1,3-dimethyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55971926
2-propan-2-ylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55556512
2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550240
2-(furan-2-yl)-4-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 134048125

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 78847794) is 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is ZPLVGYILGDLRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-18(21(30-2)26-19(25-14)17-4-3-9-29-17)20(28)23-10-15-5-7-16(8-6-15)11-27-13-22-12-24-27/h3-9,12-13H,10-11H2,1-2H3,(H,23,28).
What are the key properties of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 78847794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).