ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate

C18H16N4O2 — CID 14722177

IUPACethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nccc(-c3ccccn3)n2)c1
InChIInChI=1S/C18H16N4O2/c1-2-24-17(23)13-6-5-7-14(12-13)21-18-20-11-9-16(22-18)15-8-3-4-10-19-15/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyCKRZHOFPSMMVCW-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.46
Rot. Bonds5

About ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate

ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 14722177) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
PubChem CID14722177
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Nameethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nccc(-c3ccccn3)n2)c1
InChIInChI=1S/C18H16N4O2/c1-2-24-17(23)13-6-5-7-14(12-13)21-18-20-11-9-16(22-18)15-8-3-4-10-19-15/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyCKRZHOFPSMMVCW-UHFFFAOYSA-N
XLogP3.46
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-(2-aminopyrimidin-4-yl)-7-[2-(benzyloxy)ethyl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 25190894
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
3-Methyl-2-piperazin-1-yl-quinoline-4-carboxylic acid ethyl ester
CID 11266542
2-(3-Oxo-1,3-dihydroisobenzofuran-5-ylamino)-6-(3-acetamidophenyl)pyrazine
CID 11717449
(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16739951
(16E)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16750331
Ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142756
Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
3-[(2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carbonyl)-amino]-4-methyl-benzoic acid methyl ester
CID 57524820

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate (CID 14722177) is ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nccc(-c3ccccn3)n2)c1.
What is the InChIKey of ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is CKRZHOFPSMMVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-24-17(23)13-6-5-7-14(12-13)21-18-20-11-9-16(22-18)15-8-3-4-10-19-15/h3-12H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 320.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 14722177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).