methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate

C20H18N4O4 — CID 109358805

IUPACmethyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Nc2cccc(OC)c2)ncn1
InChIInChI=1S/C20H18N4O4/c1-27-14-7-5-6-13(10-14)23-18-11-17(21-12-22-18)19(25)24-16-9-4-3-8-15(16)20(26)28-2/h3-12H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyJHZRRRIKDICUOV-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.27
Rot. Bonds6

About methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109358805) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109358805
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Nc2cccc(OC)c2)ncn1
InChIInChI=1S/C20H18N4O4/c1-27-14-7-5-6-13(10-14)23-18-11-17(21-12-22-18)19(25)24-16-9-4-3-8-15(16)20(26)28-2/h3-12H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyJHZRRRIKDICUOV-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

methyl 2-[[6-[(3-methoxyphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358852
6-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355832
methyl 2-[[5-(3-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293535
N-(2-tert-butylphenyl)-6-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109357754
6-(3-methoxyanilino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109358798
N-(2,4-dimethoxyphenyl)-6-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109358796
N-(2,5-dimethylphenyl)-6-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109356884
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109356166
methyl 2-[[2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337500
N-(3-chloro-4-methoxyphenyl)-6-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109358617
6-(2,6-dichloroanilino)-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358871
methyl 2-[[6-(2-methoxyethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109342870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109358805) is methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(Nc2cccc(OC)c2)ncn1.
What is the InChIKey of methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is JHZRRRIKDICUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-27-14-7-5-6-13(10-14)23-18-11-17(21-12-22-18)19(25)24-16-9-4-3-8-15(16)20(26)28-2/h3-12H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[6-(3-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 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109358805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).