ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate

C20H20N4O2 — CID 53248771

IUPACethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2cccc(N)c2)nc1-c1ccccc1
InChIInChI=1S/C20H20N4O2/c1-3-26-19(25)17-13(2)22-20(23-16-11-7-10-15(21)12-16)24-18(17)14-8-5-4-6-9-14/h4-12H,3,21H2,1-2H3,(H,22,23,24)
InChIKeyCGGIOYLSDWDQFW-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.95
Rot. Bonds5

About ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 53248771) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID53248771
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nameethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2cccc(N)c2)nc1-c1ccccc1
InChIInChI=1S/C20H20N4O2/c1-3-26-19(25)17-13(2)22-20(23-16-11-7-10-15(21)12-16)24-18(17)14-8-5-4-6-9-14/h4-12H,3,21H2,1-2H3,(H,22,23,24)
InChIKeyCGGIOYLSDWDQFW-UHFFFAOYSA-N
XLogP3.95
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Stk008107
CID 694929
Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11152240
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
Ethyl 4-amino-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 611239
Ethyl 3-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoate
CID 734456
Ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate
CID 830687
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 44532427
Benzoic acid, 4-((2-(3-fluorophenyl)-6-methyl-4-pyrimidinyl)amino)-, ethyl ester
CID 3043888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 53248771) is ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Nc2cccc(N)c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is CGGIOYLSDWDQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-26-19(25)17-13(2)22-20(23-16-11-7-10-15(21)12-16)24-18(17)14-8-5-4-6-9-14/h4-12H,3,21H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-aminoanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 53248771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).