methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate

C23H25N3O5 — CID 9449316

IUPACmethyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)N(C)C(=O)N2C)cc1
InChIInChI=1S/C23H25N3O5/c1-14-19(21(27)24-17-8-6-7-9-18(17)30-4)20(26(3)23(29)25(14)2)15-10-12-16(13-11-15)22(28)31-5/h6-13,20H,1-5H3,(H,24,27)/t20-/m0/s1
InChIKeyBEQFGLWKEXTPAT-FQEVSTJZSA-N
MW423.47 g/mol
LogP3.43
Rot. Bonds5

About methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate

methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate (PubChem CID 9449316) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate
PubChem CID9449316
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)N(C)C(=O)N2C)cc1
InChIInChI=1S/C23H25N3O5/c1-14-19(21(27)24-17-8-6-7-9-18(17)30-4)20(26(3)23(29)25(14)2)15-10-12-16(13-11-15)22(28)31-5/h6-13,20H,1-5H3,(H,24,27)/t20-/m0/s1
InChIKeyBEQFGLWKEXTPAT-FQEVSTJZSA-N
XLogP3.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-4-sulfanylbenzamide
CID 107019826
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 1093538
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135608553
(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650830
(6R)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650834
7-(4-fluorophenyl)-2-(furan-2-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135932771
(6R)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxamide
CID 30201744
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
7-(4-fluorophenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723315
methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3886805
(7R)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181413

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate (CID 9449316) is methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate is COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)N(C)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate?
The InChIKey is BEQFGLWKEXTPAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14-19(21(27)24-17-8-6-7-9-18(17)30-4)20(26(3)23(29)25(14)2)15-10-12-16(13-11-15)22(28)31-5/h6-13,20H,1-5H3,(H,24,27)/t20-/m0/s1.
What are the key properties of methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate?
methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-5-[(2-methoxyphenyl)carbamoyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidin-4-yl]benzoate is sourced from PubChem (CID 9449316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).