methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

C20H18N4O3 — CID 109266014

IUPACmethyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(N(C)c3ccccc3)nc2)c1
InChIInChI=1S/C20H18N4O3/c1-24(17-9-4-3-5-10-17)20-21-12-15(13-22-20)18(25)23-16-8-6-7-14(11-16)19(26)27-2/h3-13H,1-2H3,(H,23,25)
InChIKeyMHZSRZLDZPSNIU-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109266014) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109266014
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(N(C)c3ccccc3)nc2)c1
InChIInChI=1S/C20H18N4O3/c1-24(17-9-4-3-5-10-17)20-21-12-15(13-22-20)18(25)23-16-8-6-7-14(11-16)19(26)27-2/h3-13H,1-2H3,(H,23,25)
InChIKeyMHZSRZLDZPSNIU-UHFFFAOYSA-N
XLogP3.28
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-(N-methylanilino)pyrimidine-5-carboxamide
CID 109266029
methyl 3-[[2-[methyl(phenyl)carbamoyl]pyridine-4-carbonyl]amino]benzoate
CID 109091517
methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247601
methyl 4-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 17227914
ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266034
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
methyl 4-[[5-(N-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109197694
N-(3-acetylphenyl)-2-(N-methylanilino)pyrimidine-4-carboxamide
CID 109314233
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
CID 109265014
N-(2,5-dimethoxyphenyl)-2-(N-methylanilino)pyrimidine-5-carboxamide
CID 109266003
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109266014) is methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(N(C)c3ccccc3)nc2)c1.
What is the InChIKey of methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is MHZSRZLDZPSNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-24(17-9-4-3-5-10-17)20-21-12-15(13-22-20)18(25)23-16-8-6-7-14(11-16)19(26)27-2/h3-13H,1-2H3,(H,23,25).
What are the key properties of methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109266014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).