4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile

C17H20N6O — CID 137201191

IUPAC4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N6O/c1-22(10-13-8-16(24)21-17(19)20-13)15-6-7-23(11-15)14-4-2-12(9-18)3-5-14/h2-5,8,15H,6-7,10-11H2,1H3,(H3,19,20,21,24)/t15-/m1/s1
InChIKeyPQWYHOPVZTWSAT-OAHLLOKOSA-N
MW324.39 g/mol
LogP0.93
Rot. Bonds4

About 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile

4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile (PubChem CID 137201191) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile
PubChem CID137201191
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N6O/c1-22(10-13-8-16(24)21-17(19)20-13)15-6-7-23(11-15)14-4-2-12(9-18)3-5-14/h2-5,8,15H,6-7,10-11H2,1H3,(H3,19,20,21,24)/t15-/m1/s1
InChIKeyPQWYHOPVZTWSAT-OAHLLOKOSA-N
XLogP0.93
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile (CID 137201191) is 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile is CN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is PQWYHOPVZTWSAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N6O/c1-22(10-13-8-16(24)21-17(19)20-13)15-6-7-23(11-15)14-4-2-12(9-18)3-5-14/h2-5,8,15H,6-7,10-11H2,1H3,(H3,19,20,21,24)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 324.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 137201191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).