methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H15N5O3 — CID 109270235

IUPACmethyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccccc3C#N)cn2)c1
InChIInChI=1S/C20H15N5O3/c1-28-19(27)13-6-4-7-16(9-13)24-20-22-11-15(12-23-20)18(26)25-17-8-3-2-5-14(17)10-21/h2-9,11-12H,1H3,(H,25,26)(H,22,23,24)
InChIKeyOXEMDVRJTXCUMN-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.13
Rot. Bonds5

About methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109270235) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109270235
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Namemethyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccccc3C#N)cn2)c1
InChIInChI=1S/C20H15N5O3/c1-28-19(27)13-6-4-7-16(9-13)24-20-22-11-15(12-23-20)18(26)25-17-8-3-2-5-14(17)10-21/h2-9,11-12H,1H3,(H,25,26)(H,22,23,24)
InChIKeyOXEMDVRJTXCUMN-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 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057734
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270233
methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200498
2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268313
N-(2-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267994
N-(2-cyanophenyl)-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109269736
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
2-(2-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268251
2-(3-bromoanilino)-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109269426
3-N-(2-cyanophenyl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057632

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109270235) is methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccccc3C#N)cn2)c1.
What is the InChIKey of methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is OXEMDVRJTXCUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-28-19(27)13-6-4-7-16(9-13)24-20-22-11-15(12-23-20)18(26)25-17-8-3-2-5-14(17)10-21/h2-9,11-12H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]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 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).