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

C20H15N5O3 — CID 109359511

IUPACmethyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3ccc(C#N)cc3)ncn2)c1
InChIInChI=1S/C20H15N5O3/c1-28-20(27)14-3-2-4-16(9-14)24-18-10-17(22-12-23-18)19(26)25-15-7-5-13(11-21)6-8-15/h2-10,12H,1H3,(H,25,26)(H,22,23,24)
InChIKeyUAETYKNWQILHIW-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.13
Rot. Bonds5

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

methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109359511) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109359511
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Namemethyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3ccc(C#N)cc3)ncn2)c1
InChIInChI=1S/C20H15N5O3/c1-28-20(27)14-3-2-4-16(9-14)24-18-10-17(22-12-23-18)19(26)25-15-7-5-13(11-21)6-8-15/h2-10,12H,1H3,(H,25,26)(H,22,23,24)
InChIKeyUAETYKNWQILHIW-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-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359485
N-(3-chlorophenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358217
6-(3-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359085
6-(4-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359086
6-(4-acetamidoanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109359458
6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109359281
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
N-(4-bromophenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358687
N-(4-cyanophenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357985
N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109359568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109359511) is methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)Nc3ccc(C#N)cc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is UAETYKNWQILHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-28-20(27)14-3-2-4-16(9-14)24-18-10-17(22-12-23-18)19(26)25-15-7-5-13(11-21)6-8-15/h2-10,12H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[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 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109359511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).