6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile

C16H16N4O — CID 39380253

IUPAC6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)nc(N3CCCC3)n2)c1
InChIInChI=1S/C16H16N4O/c1-21-14-6-4-5-12(9-14)15-10-13(11-17)18-16(19-15)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyJJOUTGQAISPDAI-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.62
Rot. Bonds3

About 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile

6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile (PubChem CID 39380253) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile
PubChem CID39380253
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)nc(N3CCCC3)n2)c1
InChIInChI=1S/C16H16N4O/c1-21-14-6-4-5-12(9-14)15-10-13(11-17)18-16(19-15)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyJJOUTGQAISPDAI-UHFFFAOYSA-N
XLogP2.62
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile
CID 39380251
2-(dimethylamino)-6-(3-methoxyphenyl)pyrimidine-4-carbonitrile
CID 39356939
2-morpholin-4-yl-6-phenylpyrimidine-4-carbonitrile
CID 698584
4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine
CID 630454
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
CID 46855488
CID 46855488
4-[4-(3-methoxyphenyl)-6-[(E)-prop-1-enyl]pyrimidin-2-yl]morpholine
CID 70857113
4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 75530198
N-(4-methoxyphenyl)-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934626
6-(4-methylphenyl)-2-morpholin-4-ylpyrimidine-4-carbonitrile
CID 39380254
5-(3-methoxyphenyl)-2-pyrrolidin-1-yl-1H-pyrrole-3-carbonitrile
CID 59930452
5-(3-methoxyphenyl)-3-piperazin-1-yl-1,2,4-triazine
CID 96667978

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile?
The IUPAC name of 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile (CID 39380253) is 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile?
The canonical SMILES for 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile is COc1cccc(-c2cc(C#N)nc(N3CCCC3)n2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile?
The InChIKey is JJOUTGQAISPDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-21-14-6-4-5-12(9-14)15-10-13(11-17)18-16(19-15)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile?
6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carbonitrile is sourced from PubChem (CID 39380253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).