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

C19H24N6O — CID 137204393

IUPAC4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1nc(CN(C)[C@@H]2CCN(c3ccc(C#N)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C19H24N6O/c1-23(2)19-21-15(10-18(26)22-19)12-24(3)17-8-9-25(13-17)16-6-4-14(11-20)5-7-16/h4-7,10,17H,8-9,12-13H2,1-3H3,(H,21,22,26)/t17-/m1/s1
InChIKeyXPXNMMRYXRGRLK-QGZVFWFLSA-N
MW352.44 g/mol
LogP1.42
Rot. Bonds5

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

4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile (PubChem CID 137204393) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile
PubChem CID137204393
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1nc(CN(C)[C@@H]2CCN(c3ccc(C#N)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C19H24N6O/c1-23(2)19-21-15(10-18(26)22-19)12-24(3)17-8-9-25(13-17)16-6-4-14(11-20)5-7-16/h4-7,10,17H,8-9,12-13H2,1-3H3,(H,21,22,26)/t17-/m1/s1
InChIKeyXPXNMMRYXRGRLK-QGZVFWFLSA-N
XLogP1.42
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile
CID 137201191
2-(dimethylamino)-4-[[methyl(pyrrolidin-3-yl)amino]methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 137049928
2-(dimethylamino)-4-[[[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137242358
2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137204419
2-(dimethylamino)-4-[[methyl-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137218267
2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137204460
2-(dimethylamino)-4-[[methyl-[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137198720
4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137204441
2-(dimethylamino)-4-[[methyl-[1-(4-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137218308
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
CID 167952236
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide
CID 137218322
4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137198665

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile (CID 137204393) is 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile is CN(C)c1nc(CN(C)[C@@H]2CCN(c3ccc(C#N)cc3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is XPXNMMRYXRGRLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N6O/c1-23(2)19-21-15(10-18(26)22-19)12-24(3)17-8-9-25(13-17)16-6-4-14(11-20)5-7-16/h4-7,10,17H,8-9,12-13H2,1-3H3,(H,21,22,26)/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile?
4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 352.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 137204393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).