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

C20H15N5O3 — CID 109270197

IUPACmethyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2cccc(C#N)c2)nc1
InChIInChI=1S/C20H15N5O3/c1-28-19(27)16-7-2-3-8-17(16)25-18(26)14-11-22-20(23-12-14)24-15-6-4-5-13(9-15)10-21/h2-9,11-12H,1H3,(H,25,26)(H,22,23,24)
InChIKeyQVUUZUMMFGWXJG-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.13
Rot. Bonds5

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

methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109270197) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109270197
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Namemethyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2cccc(C#N)c2)nc1
InChIInChI=1S/C20H15N5O3/c1-28-19(27)16-7-2-3-8-17(16)25-18(26)14-11-22-20(23-12-14)24-15-6-4-5-13(9-15)10-21/h2-9,11-12H,1H3,(H,25,26)(H,22,23,24)
InChIKeyQVUUZUMMFGWXJG-UHFFFAOYSA-N
XLogP3.13
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270211
methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270235
2-(3-cyanoanilino)-N-(2-methoxy-5-methylphenyl)pyrimidine-5-carboxamide
CID 109269822
2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266441
methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270200
2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267947
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
2-(3-cyanoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267752
N-(3-cyanophenyl)-2-(2,3-dichloroanilino)pyrimidine-5-carboxamide
CID 109270661
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109270197) is methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cnc(Nc2cccc(C#N)c2)nc1.
What is the InChIKey of methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is QVUUZUMMFGWXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-28-19(27)16-7-2-3-8-17(16)25-18(26)14-11-22-20(23-12-14)24-15-6-4-5-13(9-15)10-21/h2-9,11-12H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 373.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109270197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).