N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide

C21H22N4O3S — CID 30784048

IUPACN-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(C)n1
InChIInChI=1S/C21H22N4O3S/c1-13-17(14(2)23-21(22-13)29-3)10-11-19(26)24-15-6-8-16(9-7-15)25-20(27)18-5-4-12-28-18/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyNEFIIHDVIVAWHT-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.23
Rot. Bonds7

About N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide

N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide (PubChem CID 30784048) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide
PubChem CID30784048
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(C)n1
InChIInChI=1S/C21H22N4O3S/c1-13-17(14(2)23-21(22-13)29-3)10-11-19(26)24-15-6-8-16(9-7-15)25-20(27)18-5-4-12-28-18/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyNEFIIHDVIVAWHT-UHFFFAOYSA-N
XLogP4.23
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide (CID 30784048) is N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide is CSc1nc(C)c(CCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(C)n1.
What is the InChIKey of N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide?
The InChIKey is NEFIIHDVIVAWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-17(14(2)23-21(22-13)29-3)10-11-19(26)24-15-6-8-16(9-7-15)25-20(27)18-5-4-12-28-18/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide?
N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 30784048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).