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

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

4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (PubChem CID 155435590) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
PubChem CID	155435590
Molecular Formula	C21H25N5O6
Molecular Weight	443.46 g/mol
Exact Mass	443.18
IUPAC Name	4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILES	CC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@H]1CCO[C@H]1CO
InChI	InChI=1S/C21H25N5O6/c1-21(2,29)11-31-26-19(28)16-17(23)24-18(13-5-3-4-12(8-13)9-22)25-20(16)32-14-6-7-30-15(14)10-27/h3-5,8,14-15,27,29H,6-7,10-11H2,1-2H3,(H,26,28)(H2,23,24,25)/t14-,15-/m0/s1
InChIKey	POKDVAVOYWDMRF-GJZGRUSLSA-N
XLogP	0.56
TPSA	172.84 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (CID 155435590) is 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is CC(C)(O)CONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@H]1CCO[C@H]1CO.

What is the InChIKey of 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?

The InChIKey is POKDVAVOYWDMRF-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-21(2,29)11-31-26-19(28)16-17(23)24-18(13-5-3-4-12(8-13)9-22)25-20(16)32-14-6-7-30-15(14)10-27/h3-5,8,14-15,27,29H,6-7,10-11H2,1-2H3,(H,26,28)(H2,23,24,25)/t14-,15-/m0/s1.

What are the key properties of 4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?

4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 0.56, 8 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)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 155435590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).