3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile

C18H21ClN6 — CID 171997168

IUPAC3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1cc(N(C)C2CCN(c3ccc(C#N)cc3Cl)C2)ncn1
InChIInChI=1S/C18H21ClN6/c1-23(2)17-9-18(22-12-21-17)24(3)14-6-7-25(11-14)16-5-4-13(10-20)8-15(16)19/h4-5,8-9,12,14H,6-7,11H2,1-3H3
InChIKeyRJFXXBRILMBGES-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.78
Rot. Bonds4

About 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile

3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171997168) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
PubChem CID171997168
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1cc(N(C)C2CCN(c3ccc(C#N)cc3Cl)C2)ncn1
InChIInChI=1S/C18H21ClN6/c1-23(2)17-9-18(22-12-21-17)24(3)14-6-7-25(11-14)16-5-4-13(10-20)8-15(16)19/h4-5,8-9,12,14H,6-7,11H2,1-3H3
InChIKeyRJFXXBRILMBGES-UHFFFAOYSA-N
XLogP2.78
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile (CID 171997168) is 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile is CN(C)c1cc(N(C)C2CCN(c3ccc(C#N)cc3Cl)C2)ncn1.
What is the InChIKey of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is RJFXXBRILMBGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-23(2)17-9-18(22-12-21-17)24(3)14-6-7-25(11-14)16-5-4-13(10-20)8-15(16)19/h4-5,8-9,12,14H,6-7,11H2,1-3H3.
What are the key properties of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 356.86 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171997168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).