methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate

C19H16N4O3 — CID 109355850

IUPACmethyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3ccccc3)ncn2)c1
InChIInChI=1S/C19H16N4O3/c1-26-19(25)13-6-5-9-15(10-13)22-17-11-16(20-12-21-17)18(24)23-14-7-3-2-4-8-14/h2-12H,1H3,(H,23,24)(H,20,21,22)
InChIKeyWLDNMRDCMKPTCN-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.26
Rot. Bonds5

About methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109355850) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109355850
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Namemethyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3ccccc3)ncn2)c1
InChIInChI=1S/C19H16N4O3/c1-26-19(25)13-6-5-9-15(10-13)22-17-11-16(20-12-21-17)18(24)23-14-7-3-2-4-8-14/h2-12H,1H3,(H,23,24)(H,20,21,22)
InChIKeyWLDNMRDCMKPTCN-UHFFFAOYSA-N
XLogP3.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359511
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
6-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355832
6-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355798
6-(3-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355847
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
methyl 3-[[6-(phenylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109197014
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109355850) is methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)Nc3ccccc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WLDNMRDCMKPTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-26-19(25)13-6-5-9-15(10-13)22-17-11-16(20-12-21-17)18(24)23-14-7-3-2-4-8-14/h2-12H,1H3,(H,23,24)(H,20,21,22).
What are the key properties of methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 348.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109355850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).