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

C21H20N4O3S — CID 55530701

IUPACN-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-12-17(21(29-2)25-18(22-12)16-4-3-11-28-16)20(27)24-15-9-7-14(8-10-15)23-19(26)13-5-6-13/h3-4,7-11,13H,5-6H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKCSRAPSOANIXAM-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.37
Rot. Bonds6

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

N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 55530701) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID55530701
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-12-17(21(29-2)25-18(22-12)16-4-3-11-28-16)20(27)24-15-9-7-14(8-10-15)23-19(26)13-5-6-13/h3-4,7-11,13H,5-6H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKCSRAPSOANIXAM-UHFFFAOYSA-N
XLogP4.37
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.37
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]-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550240
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
2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 134052941
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 112819960
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-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55779899
N-[3-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46666183
2-(furan-2-yl)-4-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 112832848
[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 99813417
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531008

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 55530701) is N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is KCSRAPSOANIXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-17(21(29-2)25-18(22-12)16-4-3-11-28-16)20(27)24-15-9-7-14(8-10-15)23-19(26)13-5-6-13/h3-4,7-11,13H,5-6H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 55530701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).