4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

C19H24N6O4 — CID 155435566

IUPAC4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESC[C@@H](CN)Oc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)O
InChIInChI=1S/C19H24N6O4/c1-11(8-20)29-18-14(17(26)25-28-10-19(2,3)27)15(22)23-16(24-18)13-6-4-5-12(7-13)9-21/h4-7,11,27H,8,10,20H2,1-3H3,(H,25,26)(H2,22,23,24)/t11-/m0/s1
InChIKeyBYWPCYREDHGQCS-NSHDSACASA-N
MW400.44 g/mol
LogP0.76
Rot. Bonds8

About 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (PubChem CID 155435566) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
PubChem CID155435566
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESC[C@@H](CN)Oc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)O
InChIInChI=1S/C19H24N6O4/c1-11(8-20)29-18-14(17(26)25-28-10-19(2,3)27)15(22)23-16(24-18)13-6-4-5-12(7-13)9-21/h4-7,11,27H,8,10,20H2,1-3H3,(H,25,26)(H2,22,23,24)/t11-/m0/s1
InChIKeyBYWPCYREDHGQCS-NSHDSACASA-N
XLogP0.76
TPSA169.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435428
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-[(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-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435590
4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155747485
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-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
CID 155435509
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide
CID 155435536
ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
CID 155435713

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (CID 155435566) is 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is C[C@@H](CN)Oc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)O.
What is the InChIKey of 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The InChIKey is BYWPCYREDHGQCS-NSHDSACASA-N. The full InChI is InChI=1S/C19H24N6O4/c1-11(8-20)29-18-14(17(26)25-28-10-19(2,3)27)15(22)23-16(24-18)13-6-4-5-12(7-13)9-21/h4-7,11,27H,8,10,20H2,1-3H3,(H,25,26)(H2,22,23,24)/t11-/m0/s1.
What are the key properties of 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 155435566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).