2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

C18H20N4O2 — CID 154860103

IUPAC2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc(OC)c(C2CCCN2c2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C18H20N4O2/c1-12-9-13(11-19)21-18(20-12)22-8-4-5-16(22)15-10-14(23-2)6-7-17(15)24-3/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyLMTFTVWHSZPOQM-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.02
Rot. Bonds4

About 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 154860103) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID154860103
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc(OC)c(C2CCCN2c2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C18H20N4O2/c1-12-9-13(11-19)21-18(20-12)22-8-4-5-16(22)15-10-14(23-2)6-7-17(15)24-3/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyLMTFTVWHSZPOQM-UHFFFAOYSA-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-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 125140665
2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 155946592
6-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51981722
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-fluorophenoxy)pyrimidine
CID 56575728
2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 129484751
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine
CID 16796297
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile
CID 136542274
4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 124890510
4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193690
2-(3-acetylpiperidin-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 107548775
4-chloro-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 51131874
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 154860103) is 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is COc1ccc(OC)c(C2CCCN2c2nc(C)cc(C#N)n2)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is LMTFTVWHSZPOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-9-13(11-19)21-18(20-12)22-8-4-5-16(22)15-10-14(23-2)6-7-17(15)24-3/h6-7,9-10,16H,4-5,8H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[2-(2,5-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-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 154860103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).