ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate

C23H22N4O4 — CID 155447872

IUPACethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OCCOCc1ccccc1
InChIInChI=1S/C23H22N4O4/c1-2-30-23(28)19-20(25)26-21(18-10-6-9-17(13-18)14-24)27-22(19)31-12-11-29-15-16-7-4-3-5-8-16/h3-10,13H,2,11-12,15H2,1H3,(H2,25,26,27)
InChIKeyKFPSFTQCXAVQSF-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.37
Rot. Bonds9

About ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate

ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate (PubChem CID 155447872) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
PubChem CID155447872
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OCCOCc1ccccc1
InChIInChI=1S/C23H22N4O4/c1-2-30-23(28)19-20(25)26-21(18-10-6-9-17(13-18)14-24)27-22(19)31-12-11-29-15-16-7-4-3-5-8-16/h3-10,13H,2,11-12,15H2,1H3,(H2,25,26,27)
InChIKeyKFPSFTQCXAVQSF-UHFFFAOYSA-N
XLogP3.37
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
CID 155435713
4-amino-2-(3-cyanophenyl)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
CID 70156644
4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155747485
4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435428
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
CID 71228351
ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
CID 155447879
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate (CID 155447872) is ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate is CCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OCCOCc1ccccc1.
What is the InChIKey of ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate?
The InChIKey is KFPSFTQCXAVQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-2-30-23(28)19-20(25)26-21(18-10-6-9-17(13-18)14-24)27-22(19)31-12-11-29-15-16-7-4-3-5-8-16/h3-10,13H,2,11-12,15H2,1H3,(H2,25,26,27).
What are the key properties of ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate is sourced from PubChem (CID 155447872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).