methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate

C20H18N4O4 — CID 109358901

IUPACmethyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Nc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O4/c1-27-16-9-7-14(8-10-16)23-18-11-17(21-12-22-18)19(25)24-15-5-3-13(4-6-15)20(26)28-2/h3-12H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeySWPJABKAPJJDMX-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.27
Rot. Bonds6

About methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109358901) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109358901
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Nc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O4/c1-27-16-9-7-14(8-10-16)23-18-11-17(21-12-22-18)19(25)24-15-5-3-13(4-6-15)20(26)28-2/h3-12H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeySWPJABKAPJJDMX-UHFFFAOYSA-N
XLogP3.27
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-ethoxyanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358931
6-(3,5-dichloroanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358963
methyl 4-[[5-(4-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293630
N-(4-methoxyphenyl)-6-(2,4,6-trimethylanilino)pyrimidine-4-carboxamide
CID 109357676
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109358556
methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358072
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
6-(2-methoxyanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358693
N-(2,4-dimethylphenyl)-6-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109356803
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339364
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109358901) is methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(Nc3ccc(OC)cc3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is SWPJABKAPJJDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-27-16-9-7-14(8-10-16)23-18-11-17(21-12-22-18)19(25)24-15-5-3-13(4-6-15)20(26)28-2/h3-12H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 378.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109358901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).