4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide

C21H27N5O5 — CID 155747485

IUPAC4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESCC[C@@H](O)COc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)OC
InChIInChI=1S/C21H27N5O5/c1-5-15(27)11-30-20-16(19(28)26-31-12-21(2,3)29-4)17(23)24-18(25-20)14-8-6-7-13(9-14)10-22/h6-9,15,27H,5,11-12H2,1-4H3,(H,26,28)(H2,23,24,25)/t15-/m1/s1
InChIKeyGTGFGRZJNGRXJR-OAHLLOKOSA-N
MW429.48 g/mol
LogP1.83
Rot. Bonds10

About 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide

4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide (PubChem CID 155747485) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
PubChem CID155747485
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESCC[C@@H](O)COc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)OC
InChIInChI=1S/C21H27N5O5/c1-5-15(27)11-30-20-16(19(28)26-31-12-21(2,3)29-4)17(23)24-18(25-20)14-8-6-7-13(9-14)10-22/h6-9,15,27H,5,11-12H2,1-4H3,(H,26,28)(H2,23,24,25)/t15-/m1/s1
InChIKeyGTGFGRZJNGRXJR-OAHLLOKOSA-N
XLogP1.83
TPSA152.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435428
4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435636
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-cyclobutyloxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide;difluoromethane
CID 155747495
4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435506
4-amino-2-(3-cyanophenyl)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435590
4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435625
4-amino-2-(3-cyanophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)oxy-6-[(3S)-oxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435444
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872
ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
CID 155435713
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
CID 155435465

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide (CID 155747485) is 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide is CC[C@@H](O)COc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)OC.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The InChIKey is GTGFGRZJNGRXJR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-5-15(27)11-30-20-16(19(28)26-31-12-21(2,3)29-4)17(23)24-18(25-20)14-8-6-7-13(9-14)10-22/h6-9,15,27H,5,11-12H2,1-4H3,(H,26,28)(H2,23,24,25)/t15-/m1/s1.
What are the key properties of 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide?
4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 155747485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).