3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile

C19H21N5O2 — CID 137246918

IUPAC3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C(=O)N1CCC(c2cc(=O)[nH]c(N(C)C)n2)C1
InChIInChI=1S/C19H21N5O2/c1-12-13(10-20)5-4-6-15(12)18(26)24-8-7-14(11-24)16-9-17(25)22-19(21-16)23(2)3/h4-6,9,14H,7-8,11H2,1-3H3,(H,21,22,25)
InChIKeyPEWOTXJIIWCNOM-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.65
Rot. Bonds3

About 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile

3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile (PubChem CID 137246918) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
PubChem CID137246918
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C(=O)N1CCC(c2cc(=O)[nH]c(N(C)C)n2)C1
InChIInChI=1S/C19H21N5O2/c1-12-13(10-20)5-4-6-15(12)18(26)24-8-7-14(11-24)16-9-17(25)22-19(21-16)23(2)3/h4-6,9,14H,7-8,11H2,1-3H3,(H,21,22,25)
InChIKeyPEWOTXJIIWCNOM-UHFFFAOYSA-N
XLogP1.65
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137246948
2-(dimethylamino)-4-[1-(5-propan-2-yl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246965
2-(dimethylamino)-4-[(3R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136821108
2-(dimethylamino)-4-[1-(imidazo[1,5-a]pyridine-6-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246916
4-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 137247995
2-(dimethylamino)-4-[1-[2-(2-oxo-1-pyridinyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 167926168
1-[3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 136765923
2-(dimethylamino)-4-[1-(5-ethyl-3-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136765936
4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
CID 136821115
2-(dimethylamino)-4-[1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246954
2-(dimethylamino)-4-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246983
2-(dimethylamino)-4-[1-[2-(3-methylimidazol-4-yl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 154768315

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile?
The IUPAC name of 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile (CID 137246918) is 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1C(=O)N1CCC(c2cc(=O)[nH]c(N(C)C)n2)C1.
What is the InChIKey of 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile?
The InChIKey is PEWOTXJIIWCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12-13(10-20)5-4-6-15(12)18(26)24-8-7-14(11-24)16-9-17(25)22-19(21-16)23(2)3/h4-6,9,14H,7-8,11H2,1-3H3,(H,21,22,25).
What are the key properties of 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile?
3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile has a molecular weight of 351.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile is sourced from PubChem (CID 137246918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).