methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

C20H15N5O3 — CID 109359485

IUPACmethyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C20H15N5O3/c1-28-20(27)15-4-2-3-5-16(15)25-18-10-17(22-12-23-18)19(26)24-14-8-6-13(11-21)7-9-14/h2-10,12H,1H3,(H,24,26)(H,22,23,25)
InChIKeyWRENSVHTIXBWQR-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109359485) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109359485
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Namemethyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C20H15N5O3/c1-28-20(27)15-4-2-3-5-16(15)25-18-10-17(22-12-23-18)19(26)24-14-8-6-13(11-21)7-9-14/h2-10,12H,1H3,(H,24,26)(H,22,23,25)
InChIKeyWRENSVHTIXBWQR-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

N-(4-cyanophenyl)-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109359157
ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109359913
methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359511
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109356166
methyl 2-[[6-[(3-methoxyphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358852
N-(4-cyanophenyl)-6-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109356788
methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270211
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
6-(4-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359086
methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358072
N-(3-chloro-4-methoxyphenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358631
N-(4-bromophenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109359485) is methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(C#N)cc2)ncn1.
What is the InChIKey of methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is WRENSVHTIXBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-28-20(27)15-4-2-3-5-16(15)25-18-10-17(22-12-23-18)19(26)24-14-8-6-13(11-21)7-9-14/h2-10,12H,1H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-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 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109359485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).