ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate

C20H19N5O3 — CID 109350266

IUPACethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(NCc2ccncc2)ncn1
InChIInChI=1S/C20H19N5O3/c1-2-28-20(27)15-5-3-4-6-16(15)25-19(26)17-11-18(24-13-23-17)22-12-14-7-9-21-10-8-14/h3-11,13H,2,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyWNNSPANJNCYUNV-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.91
Rot. Bonds7

About ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109350266) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109350266
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Nameethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(NCc2ccncc2)ncn1
InChIInChI=1S/C20H19N5O3/c1-2-28-20(27)15-5-3-4-6-16(15)25-19(26)17-11-18(24-13-23-17)22-12-14-7-9-21-10-8-14/h3-11,13H,2,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyWNNSPANJNCYUNV-UHFFFAOYSA-N
XLogP2.91
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109350231
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109344845
N-(2,4-dimethylphenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350181
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167557
N-phenyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350174
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-(1-phenylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109347622
ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167291
N-(2,6-dimethylphenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350185
ethyl 2-[(6-phenylmethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167835
N-(2-methoxy-5-methylphenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109350266) is ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(NCc2ccncc2)ncn1.
What is the InChIKey of ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is WNNSPANJNCYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-2-28-20(27)15-5-3-4-6-16(15)25-19(26)17-11-18(24-13-23-17)22-12-14-7-9-21-10-8-14/h3-11,13H,2,12H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109350266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).