methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H18N4O3 — CID 109314141

IUPACmethyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-13-7-9-14(10-8-13)22-18(25)17-11-12-21-20(24-17)23-16-6-4-3-5-15(16)19(26)27-2/h3-12H,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyXIAMVDBWIYJLHP-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.57
Rot. Bonds5

About methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109314141) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109314141
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-13-7-9-14(10-8-13)22-18(25)17-11-12-21-20(24-17)23-16-6-4-3-5-15(16)19(26)27-2/h3-12H,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyXIAMVDBWIYJLHP-UHFFFAOYSA-N
XLogP3.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317304
methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109314723
2-anilino-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109313398
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
N-(2-methoxyphenyl)-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109314028
methyl 4-[[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316030
methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109306111
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806
methyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109318322
2-(3,5-dimethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314095
2-(2,5-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313508

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109314141) is methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)cc2)n1.
What is the InChIKey of methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is XIAMVDBWIYJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-7-9-14(10-8-13)22-18(25)17-11-12-21-20(24-17)23-16-6-4-3-5-15(16)19(26)27-2/h3-12H,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109314141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).