4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

C20H25N5O6 — CID 155435636

IUPAC4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESC[C@@H](Oc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)O)[C@H](O)CO
InChIInChI=1S/C20H25N5O6/c1-11(14(27)9-26)31-19-15(18(28)25-30-10-20(2,3)29)16(22)23-17(24-19)13-6-4-5-12(7-13)8-21/h4-7,11,14,26-27,29H,9-10H2,1-3H3,(H,25,28)(H2,22,23,24)/t11-,14-/m1/s1
InChIKeyKITBDMQFGHJGLK-BXUZGUMPSA-N
MW431.45 g/mol
LogP0.15
Rot. Bonds9

About 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (PubChem CID 155435636) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
PubChem CID155435636
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESC[C@@H](Oc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)O)[C@H](O)CO
InChIInChI=1S/C20H25N5O6/c1-11(14(27)9-26)31-19-15(18(28)25-30-10-20(2,3)29)16(22)23-17(24-19)13-6-4-5-12(7-13)8-21/h4-7,11,14,26-27,29H,9-10H2,1-3H3,(H,25,28)(H2,22,23,24)/t11-,14-/m1/s1
InChIKeyKITBDMQFGHJGLK-BXUZGUMPSA-N
XLogP0.15
TPSA183.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.15
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-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-(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-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-[(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-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide
CID 155435536
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-(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,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (CID 155435636) is 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is C[C@@H](Oc1nc(-c2cccc(C#N)c2)nc(N)c1C(=O)NOCC(C)(C)O)[C@H](O)CO.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The InChIKey is KITBDMQFGHJGLK-BXUZGUMPSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-11(14(27)9-26)31-19-15(18(28)25-30-10-20(2,3)29)16(22)23-17(24-19)13-6-4-5-12(7-13)8-21/h4-7,11,14,26-27,29H,9-10H2,1-3H3,(H,25,28)(H2,22,23,24)/t11-,14-/m1/s1.
What are the key properties of 4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 0.15, 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-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 155435636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).