methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate

C21H18N4O6 — CID 136834471

IUPACmethyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)c2cc(=O)[nH]c(Cc3ccc(OC)cc3)n2)c1C#N
InChIInChI=1S/C21H18N4O6/c1-11-18(21(28)30-3)14(10-22)20(31-11)25-19(27)15-9-17(26)24-16(23-15)8-12-4-6-13(29-2)7-5-12/h4-7,9H,8H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyAASCEVGFDKQSQV-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.18
Rot. Bonds6

About methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate

methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 136834471) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate
PubChem CID136834471
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Namemethyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)c2cc(=O)[nH]c(Cc3ccc(OC)cc3)n2)c1C#N
InChIInChI=1S/C21H18N4O6/c1-11-18(21(28)30-3)14(10-22)20(31-11)25-19(27)15-9-17(26)24-16(23-15)8-12-4-6-13(29-2)7-5-12/h4-7,9H,8H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyAASCEVGFDKQSQV-UHFFFAOYSA-N
XLogP2.18
TPSA147.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834508
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834539
N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834390
N-(3-chloro-4-methylphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705475
N-(2,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834413
N-(3-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834395
N-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834452
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136782597
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705548
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
N-decyl-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705608

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate (CID 136834471) is methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)c2cc(=O)[nH]c(Cc3ccc(OC)cc3)n2)c1C#N.
What is the InChIKey of methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is AASCEVGFDKQSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-11-18(21(28)30-3)14(10-22)20(31-11)25-19(27)15-9-17(26)24-16(23-15)8-12-4-6-13(29-2)7-5-12/h4-7,9H,8H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate?
methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 136834471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).