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

C22H24N4O3S — CID 134052941

IUPAC2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NCc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C22H24N4O3S/c1-13(2)20(27)25-16-9-7-15(8-10-16)12-23-21(28)18-14(3)24-19(26-22(18)30-4)17-6-5-11-29-17/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyHKFWRDIOXXPHEE-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.29
Rot. Bonds7

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

2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 134052941) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID134052941
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NCc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C22H24N4O3S/c1-13(2)20(27)25-16-9-7-15(8-10-16)12-23-21(28)18-14(3)24-19(26-22(18)30-4)17-6-5-11-29-17/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyHKFWRDIOXXPHEE-UHFFFAOYSA-N
XLogP4.29
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.29
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-6-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 78847794
N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 78886042
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 78887529
N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55530701
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-5-carboxamide
CID 52658925
N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550704
[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-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-6-methylsulfanylpyrimidine-5-carboxamide
CID 78844948
2-(furan-2-yl)-4-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 134048125
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531008
2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 78844839

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide (CID 134052941) is 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)NCc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is HKFWRDIOXXPHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13(2)20(27)25-16-9-7-15(8-10-16)12-23-21(28)18-14(3)24-19(26-22(18)30-4)17-6-5-11-29-17/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,27).
What are the key properties of 2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide?
2-(furan-2-yl)-4-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.29, 7 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]methyl]-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 134052941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).