N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

C22H24N4O3S — CID 78886042

IUPACN-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2c(C)nc(-c3ccco3)nc2SC)c1
InChIInChI=1S/C22H24N4O3S/c1-4-7-18(27)25-16-9-5-8-15(12-16)13-23-21(28)19-14(2)24-20(26-22(19)30-3)17-10-6-11-29-17/h5-6,8-12H,4,7,13H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyILUVWRKCLNZENT-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.44
Rot. Bonds8

About N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 78886042) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID78886042
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2c(C)nc(-c3ccco3)nc2SC)c1
InChIInChI=1S/C22H24N4O3S/c1-4-7-18(27)25-16-9-5-8-15(12-16)13-23-21(28)19-14(2)24-20(26-22(19)30-3)17-10-6-11-29-17/h5-6,8-12H,4,7,13H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyILUVWRKCLNZENT-UHFFFAOYSA-N
XLogP4.44
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 78886042) is N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is CCCC(=O)Nc1cccc(CNC(=O)c2c(C)nc(-c3ccco3)nc2SC)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is ILUVWRKCLNZENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-7-18(27)25-16-9-5-8-15(12-16)13-23-21(28)19-14(2)24-20(26-22(19)30-3)17-10-6-11-29-17/h5-6,8-12H,4,7,13H2,1-3H3,(H,23,28)(H,25,27).
What are the key properties of N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 78886042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).