N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C21H22N4O3S — CID 78847772

IUPACN-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H22N4O3S/c1-12(2)18-22-13(3)17(21(25-18)29-4)20(27)24-15-9-7-14(8-10-15)23-19(26)16-6-5-11-28-16/h5-12H,1-4H3,(H,23,26)(H,24,27)
InChIKeyVSATVIFTCBKIBO-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.73
Rot. Bonds6

About N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78847772) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID78847772
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H22N4O3S/c1-12(2)18-22-13(3)17(21(25-18)29-4)20(27)24-15-9-7-14(8-10-15)23-19(26)16-6-5-11-28-16/h5-12H,1-4H3,(H,23,26)(H,24,27)
InChIKeyVSATVIFTCBKIBO-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 39982746
2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550240
4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide
CID 78847776
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55530701
4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 78885562
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
4-methyl-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78852741
2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 134052941
N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide
CID 30784048
N-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1114254

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 78847772) is N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is VSATVIFTCBKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12(2)18-22-13(3)17(21(25-18)29-4)20(27)24-15-9-7-14(8-10-15)23-19(26)16-6-5-11-28-16/h5-12H,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-carbonylamino)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78847772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).