[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C20H16N4O4S — CID 43047019

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H16N4O4S/c1-12-17(19(29-2)24-18(22-12)15-7-4-8-27-15)20(26)28-11-16(25)23-14-6-3-5-13(9-14)10-21/h3-9H,11H2,1-2H3,(H,23,25)
InChIKeyHMQCILLDIUZHHM-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.43
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 43047019) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID43047019
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H16N4O4S/c1-12-17(19(29-2)24-18(22-12)15-7-4-8-27-15)20(26)28-11-16(25)23-14-6-3-5-13(9-14)10-21/h3-9H,11H2,1-2H3,(H,23,25)
InChIKeyHMQCILLDIUZHHM-UHFFFAOYSA-N
XLogP3.43
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756926
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531059
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 55547338
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
N-[[3-(butanoylamino)phenyl]methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 78886042
(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30765493
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46545487
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 24669968
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
N-(3-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7816891
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 43047019) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is HMQCILLDIUZHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-12-17(19(29-2)24-18(22-12)15-7-4-8-27-15)20(26)28-11-16(25)23-14-6-3-5-13(9-14)10-21/h3-9H,11H2,1-2H3,(H,23,25).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 43047019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).