4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide

C20H23N5O6 — CID 155435506

IUPAC4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
SMILESCC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@@H]1COC[C@H]1O
InChIInChI=1S/C20H23N5O6/c1-20(2,28)10-30-25-18(27)15-16(22)23-17(12-5-3-4-11(6-12)7-21)24-19(15)31-14-9-29-8-13(14)26/h3-6,13-14,26,28H,8-10H2,1-2H3,(H,25,27)(H2,22,23,24)/t13-,14-/m1/s1
InChIKeyMZRLJALTULKTAG-ZIAGYGMSSA-N
MW429.43 g/mol
LogP0.17
Rot. Bonds7

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

4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide (PubChem CID 155435506) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
PubChem CID155435506
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
SMILESCC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@@H]1COC[C@H]1O
InChIInChI=1S/C20H23N5O6/c1-20(2,28)10-30-25-18(27)15-16(22)23-17(12-5-3-4-11(6-12)7-21)24-19(15)31-14-9-29-8-13(14)26/h3-6,13-14,26,28H,8-10H2,1-2H3,(H,25,27)(H2,22,23,24)/t13-,14-/m1/s1
InChIKeyMZRLJALTULKTAG-ZIAGYGMSSA-N
XLogP0.17
TPSA172.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide (CID 155435506) is 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide is CC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@@H]1COC[C@H]1O.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide?
The InChIKey is MZRLJALTULKTAG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-20(2,28)10-30-25-18(27)15-16(22)23-17(12-5-3-4-11(6-12)7-21)24-19(15)31-14-9-29-8-13(14)26/h3-6,13-14,26,28H,8-10H2,1-2H3,(H,25,27)(H2,22,23,24)/t13-,14-/m1/s1.
What are the key properties of 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide?
4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide is sourced from PubChem (CID 155435506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).