2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

C18H20N4O2 — CID 125140665

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc([C@@H]2CCCN2c2nc(C)cc(C#N)n2)c(OC)c1
InChIInChI=1S/C18H20N4O2/c1-12-9-13(11-19)21-18(20-12)22-8-4-5-16(22)15-7-6-14(23-2)10-17(15)24-3/h6-7,9-10,16H,4-5,8H2,1-3H3/t16-/m0/s1
InChIKeyOUHVZXLFKQZFLS-INIZCTEOSA-N
MW324.38 g/mol
LogP3.02
Rot. Bonds4

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 125140665) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID125140665
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc([C@@H]2CCCN2c2nc(C)cc(C#N)n2)c(OC)c1
InChIInChI=1S/C18H20N4O2/c1-12-9-13(11-19)21-18(20-12)22-8-4-5-16(22)15-7-6-14(23-2)10-17(15)24-3/h6-7,9-10,16H,4-5,8H2,1-3H3/t16-/m0/s1
InChIKeyOUHVZXLFKQZFLS-INIZCTEOSA-N
XLogP3.02
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 154860103
2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 155946592
4-chloro-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 51131874
4-chloro-2-cyclopropyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyrimidine
CID 133432242
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 124890486
6-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51981722
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 129484751
5-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-phenyl-1,2,4-thiadiazole
CID 133345318
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile
CID 136542274
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 46514691
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 125140665) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is COc1ccc([C@@H]2CCCN2c2nc(C)cc(C#N)n2)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is OUHVZXLFKQZFLS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-9-13(11-19)21-18(20-12)22-8-4-5-16(22)15-7-6-14(23-2)10-17(15)24-3/h6-7,9-10,16H,4-5,8H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 125140665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).