4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

C19H23N5O6 — CID 155435428

IUPAC4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESCC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OCC(O)CO
InChIInChI=1S/C19H23N5O6/c1-19(2,28)10-30-24-17(27)14-15(21)22-16(12-5-3-4-11(6-12)7-20)23-18(14)29-9-13(26)8-25/h3-6,13,25-26,28H,8-10H2,1-2H3,(H,24,27)(H2,21,22,23)
InChIKeyHAFRJCDTFCWTLJ-UHFFFAOYSA-N
MW417.42 g/mol
LogP-0.24
Rot. Bonds9

About 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (PubChem CID 155435428) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
PubChem CID155435428
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESCC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OCC(O)CO
InChIInChI=1S/C19H23N5O6/c1-19(2,28)10-30-24-17(27)14-15(21)22-16(12-5-3-4-11(6-12)7-20)23-18(14)29-9-13(26)8-25/h3-6,13,25-26,28H,8-10H2,1-2H3,(H,24,27)(H2,21,22,23)
InChIKeyHAFRJCDTFCWTLJ-UHFFFAOYSA-N
XLogP-0.24
TPSA183.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435636
4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155747485
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-[(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)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
4-amino-2-(3-cyanophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)oxy-6-[(3S)-oxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435444
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-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
CID 155435509
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (CID 155435428) is 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is CC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OCC(O)CO.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The InChIKey is HAFRJCDTFCWTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-19(2,28)10-30-24-17(27)14-15(21)22-16(12-5-3-4-11(6-12)7-20)23-18(14)29-9-13(26)8-25/h3-6,13,25-26,28H,8-10H2,1-2H3,(H,24,27)(H2,21,22,23).
What are the key properties of 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide has a molecular weight of 417.42 g/mol, XLogP of -0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 155435428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).