[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C21H20N4O6S — CID 46531008

IUPAC[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc1
InChIInChI=1S/C21H20N4O6S/c1-12-17(19(32-3)25-18(22-12)15-5-4-10-30-15)20(27)31-11-16(26)24-21(28)23-13-6-8-14(29-2)9-7-13/h4-10H,11H2,1-3H3,(H2,23,24,26,28)
InChIKeyIUQKNJPLGHUHQN-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.28
Rot. Bonds7

About [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 46531008) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID46531008
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc1
InChIInChI=1S/C21H20N4O6S/c1-12-17(19(32-3)25-18(22-12)15-5-4-10-30-15)20(27)31-11-16(26)24-21(28)23-13-6-8-14(29-2)9-7-13/h4-10H,11H2,1-3H3,(H2,23,24,26,28)
InChIKeyIUQKNJPLGHUHQN-UHFFFAOYSA-N
XLogP3.28
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531059
[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 43047019
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46542954
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 55547338
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756926
(2-fluorophenyl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756870
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 42944839
2-(furan-2-yl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-methylsulfanylpyrimidine-5-carboxamide
CID 55550240
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46545487
(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 55530922
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30656927
N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55530701

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 46531008) is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is COc1ccc(NC(=O)NC(=O)COC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is IUQKNJPLGHUHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-12-17(19(32-3)25-18(22-12)15-5-4-10-30-15)20(27)31-11-16(26)24-21(28)23-13-6-8-14(29-2)9-7-13/h4-10H,11H2,1-3H3,(H2,23,24,26,28).
What are the key properties of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 46531008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).