2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

C16H15ClN4 — CID 155946592

IUPAC2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCCC2c2ccccc2Cl)n1
InChIInChI=1S/C16H15ClN4/c1-11-9-12(10-18)20-16(19-11)21-8-4-7-15(21)13-5-2-3-6-14(13)17/h2-3,5-6,9,15H,4,7-8H2,1H3
InChIKeyAFCRXGPFLRFWMD-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.65
Rot. Bonds2

About 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 155946592) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID155946592
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCCC2c2ccccc2Cl)n1
InChIInChI=1S/C16H15ClN4/c1-11-9-12(10-18)20-16(19-11)21-8-4-7-15(21)13-5-2-3-6-14(13)17/h2-3,5-6,9,15H,4,7-8H2,1H3
InChIKeyAFCRXGPFLRFWMD-UHFFFAOYSA-N
XLogP3.65
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 155946592) is 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCCC2c2ccccc2Cl)n1.
What is the InChIKey of 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is AFCRXGPFLRFWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-11-9-12(10-18)20-16(19-11)21-8-4-7-15(21)13-5-2-3-6-14(13)17/h2-3,5-6,9,15H,4,7-8H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 298.78 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 155946592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).