2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile

C16H15Cl2N5 — CID 67530715

IUPAC2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCC2CNCC2c2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C16H15Cl2N5/c17-14-2-1-11(3-15(14)18)13-9-20-7-12(13)8-23-16-21-5-10(4-19)6-22-16/h1-3,5-6,12-13,20H,7-9H2,(H,21,22,23)
InChIKeyGLRZHWRUQXGULJ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.07
Rot. Bonds4

About 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile

2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 67530715) has the molecular formula C16H15Cl2N5 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID67530715
Molecular FormulaC16H15Cl2N5
Molecular Weight348.24 g/mol
Exact Mass347.07
IUPAC Name2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCC2CNCC2c2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C16H15Cl2N5/c17-14-2-1-11(3-15(14)18)13-9-20-7-12(13)8-23-16-21-5-10(4-19)6-22-16/h1-3,5-6,12-13,20H,7-9H2,(H,21,22,23)
InChIKeyGLRZHWRUQXGULJ-UHFFFAOYSA-N
XLogP3.07
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile (CID 67530715) is 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCC2CNCC2c2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is GLRZHWRUQXGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5/c17-14-2-1-11(3-15(14)18)13-9-20-7-12(13)8-23-16-21-5-10(4-19)6-22-16/h1-3,5-6,12-13,20H,7-9H2,(H,21,22,23).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile?
2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 348.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67530715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).