2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide

C21H22N4O3S — CID 55550240

IUPAC2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C21H22N4O3S/c1-12(2)19(26)23-14-7-9-15(10-8-14)24-20(27)17-13(3)22-18(25-21(17)29-4)16-6-5-11-28-16/h5-12H,1-4H3,(H,23,26)(H,24,27)
InChIKeyMCESKONXPSWLIQ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.61
Rot. Bonds6

About 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide

2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 55550240) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID55550240
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C21H22N4O3S/c1-12(2)19(26)23-14-7-9-15(10-8-14)24-20(27)17-13(3)22-18(25-21(17)29-4)16-6-5-11-28-16/h5-12H,1-4H3,(H,23,26)(H,24,27)
InChIKeyMCESKONXPSWLIQ-UHFFFAOYSA-N
XLogP4.61
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55530701
2-(furan-2-yl)-4-methyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-6-methylsulfanylpyrimidine-5-carboxamide
CID 78844948
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidine-5-carboxamide
CID 47021211
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-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide
CID 56530071
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55661802
N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847772
N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55779899
2-(furan-2-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)-6-methylsulfanylpyrimidine-5-carboxamide
CID 134046757
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531059
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 112819960

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide (CID 55550240) is 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is MCESKONXPSWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12(2)19(26)23-14-7-9-15(10-8-14)24-20(27)17-13(3)22-18(25-21(17)29-4)16-6-5-11-28-16/h5-12H,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide?
2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 55550240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).