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

C21H20N6O2S — CID 55549884

IUPAC2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20N6O2S/c1-13(15-6-8-16(9-7-15)27-12-22-11-23-27)25-20(28)18-14(2)24-19(26-21(18)30-3)17-5-4-10-29-17/h4-13H,1-3H3,(H,25,28)
InChIKeyIFQFLLSPWCRDCV-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.84
Rot. Bonds6

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

2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide (PubChem CID 55549884) 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-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
PubChem CID55549884
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20N6O2S/c1-13(15-6-8-16(9-7-15)27-12-22-11-23-27)25-20(28)18-14(2)24-19(26-21(18)30-3)17-5-4-10-29-17/h4-13H,1-3H3,(H,25,28)
InChIKeyIFQFLLSPWCRDCV-UHFFFAOYSA-N
XLogP3.84
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550704
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 78847794
(E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 7582821
2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550240
2-ethyl-4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 94344688
4-(1,3-oxazol-5-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 47059602
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
(1R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 97333448
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
4-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-2-carboxamide
CID 95784465
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55661802

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide (CID 55549884) is 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)NC(C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide?
The InChIKey is IFQFLLSPWCRDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-13(15-6-8-16(9-7-15)27-12-22-11-23-27)25-20(28)18-14(2)24-19(26-21(18)30-3)17-5-4-10-29-17/h4-13H,1-3H3,(H,25,28).
What are the key properties of 2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide?
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 3.84, 6 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-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 55549884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).