ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate

C25H26N4O4 — CID 155435713

IUPACethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@@H](CC)COCc1ccccc1
InChIInChI=1S/C25H26N4O4/c1-3-20(16-31-15-17-9-6-5-7-10-17)33-24-21(25(30)32-4-2)22(27)28-23(29-24)19-12-8-11-18(13-19)14-26/h5-13,20H,3-4,15-16H2,1-2H3,(H2,27,28,29)/t20-/m0/s1
InChIKeyKPORPWLAUIRJKM-FQEVSTJZSA-N
MW446.51 g/mol
LogP4.15
Rot. Bonds10

About ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate

ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate (PubChem CID 155435713) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
PubChem CID155435713
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@@H](CC)COCc1ccccc1
InChIInChI=1S/C25H26N4O4/c1-3-20(16-31-15-17-9-6-5-7-10-17)33-24-21(25(30)32-4-2)22(27)28-23(29-24)19-12-8-11-18(13-19)14-26/h5-13,20H,3-4,15-16H2,1-2H3,(H2,27,28,29)/t20-/m0/s1
InChIKeyKPORPWLAUIRJKM-FQEVSTJZSA-N
XLogP4.15
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872
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
4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435566
4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155747485
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435636
methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
CID 70156644
4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435428
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
CID 155447879
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate (CID 155435713) is ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate is CCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@@H](CC)COCc1ccccc1.
What is the InChIKey of ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate?
The InChIKey is KPORPWLAUIRJKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-20(16-31-15-17-9-6-5-7-10-17)33-24-21(25(30)32-4-2)22(27)28-23(29-24)19-12-8-11-18(13-19)14-26/h5-13,20H,3-4,15-16H2,1-2H3,(H2,27,28,29)/t20-/m0/s1.
What are the key properties of ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate?
ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 4.15, 10 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-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate is sourced from PubChem (CID 155435713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).