ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate

C22H25N5O4 — CID 155447879

IUPACethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NC)nc(-c2cccc(C#N)c2)nc1O[C@@H]1CCC(NC(C)=O)C1
InChIInChI=1S/C22H25N5O4/c1-4-30-22(29)18-20(24-3)26-19(15-7-5-6-14(10-15)12-23)27-21(18)31-17-9-8-16(11-17)25-13(2)28/h5-7,10,16-17H,4,8-9,11H2,1-3H3,(H,25,28)(H,24,26,27)/t16?,17-/m1/s1
InChIKeyJDAOVZRJRYATLL-ZYMOGRSISA-N
MW423.47 g/mol
LogP2.67
Rot. Bonds7

About ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate

ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate (PubChem CID 155447879) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
PubChem CID155447879
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nameethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NC)nc(-c2cccc(C#N)c2)nc1O[C@@H]1CCC(NC(C)=O)C1
InChIInChI=1S/C22H25N5O4/c1-4-30-22(29)18-20(24-3)26-19(15-7-5-6-14(10-15)12-23)27-21(18)31-17-9-8-16(11-17)25-13(2)28/h5-7,10,16-17H,4,8-9,11H2,1-3H3,(H,25,28)(H,24,26,27)/t16?,17-/m1/s1
InChIKeyJDAOVZRJRYATLL-ZYMOGRSISA-N
XLogP2.67
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435625
4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
CID 155435509
2-(3-cyanophenyl)-4-(methylamino)-6-[5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxypyrimidine-5-carboxylic acid
CID 155447960
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
CID 155435465
4-amino-2-(3-cyanophenyl)-6-cyclobutyloxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide;difluoromethane
CID 155747495
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435506
ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
CID 155435713
4-amino-2-(3-cyanophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)oxy-6-[(3S)-oxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate (CID 155447879) is ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate is CCOC(=O)c1c(NC)nc(-c2cccc(C#N)c2)nc1O[C@@H]1CCC(NC(C)=O)C1.
What is the InChIKey of ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate?
The InChIKey is JDAOVZRJRYATLL-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-30-22(29)18-20(24-3)26-19(15-7-5-6-14(10-15)12-23)27-21(18)31-17-9-8-16(11-17)25-13(2)28/h5-7,10,16-17H,4,8-9,11H2,1-3H3,(H,25,28)(H,24,26,27)/t16?,17-/m1/s1.
What are the key properties of ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate?
ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 155447879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).