2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

C17H18ClN5 — CID 171996720

IUPAC2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCc1ccnc(N(C)C2CCN(c3cccc(Cl)c3C#N)C2)n1
InChIInChI=1S/C17H18ClN5/c1-12-6-8-20-17(21-12)22(2)13-7-9-23(11-13)16-5-3-4-15(18)14(16)10-19/h3-6,8,13H,7,9,11H2,1-2H3
InChIKeyGQXZONICDQBNMC-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.03
Rot. Bonds3

About 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171996720) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID171996720
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCc1ccnc(N(C)C2CCN(c3cccc(Cl)c3C#N)C2)n1
InChIInChI=1S/C17H18ClN5/c1-12-6-8-20-17(21-12)22(2)13-7-9-23(11-13)16-5-3-4-15(18)14(16)10-19/h3-6,8,13H,7,9,11H2,1-2H3
InChIKeyGQXZONICDQBNMC-UHFFFAOYSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (CID 171996720) is 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is Cc1ccnc(N(C)C2CCN(c3cccc(Cl)c3C#N)C2)n1.
What is the InChIKey of 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is GQXZONICDQBNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-12-6-8-20-17(21-12)22(2)13-7-9-23(11-13)16-5-3-4-15(18)14(16)10-19/h3-6,8,13H,7,9,11H2,1-2H3.
What are the key properties of 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171996720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).