2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

C18H21N5 — CID 11312842

IUPAC2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1ccnc(NC2CCCCCC2)n1
InChIInChI=1S/C18H21N5/c19-13-15(16-9-5-6-11-20-16)17-10-12-21-18(23-17)22-14-7-3-1-2-4-8-14/h5-6,9-12,14-15H,1-4,7-8H2,(H,21,22,23)
InChIKeyYEFXSWSJMSJKSA-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.66
Rot. Bonds4

About 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (PubChem CID 11312842) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
PubChem CID11312842
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1ccnc(NC2CCCCCC2)n1
InChIInChI=1S/C18H21N5/c19-13-15(16-9-5-6-11-20-16)17-10-12-21-18(23-17)22-14-7-3-1-2-4-8-14/h5-6,9-12,14-15H,1-4,7-8H2,(H,21,22,23)
InChIKeyYEFXSWSJMSJKSA-UHFFFAOYSA-N
XLogP3.66
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (CID 11312842) is 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is N#CC(c1ccccn1)c1ccnc(NC2CCCCCC2)n1.
What is the InChIKey of 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The InChIKey is YEFXSWSJMSJKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c19-13-15(16-9-5-6-11-20-16)17-10-12-21-18(23-17)22-14-7-3-1-2-4-8-14/h5-6,9-12,14-15H,1-4,7-8H2,(H,21,22,23).
What are the key properties of 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile has a molecular weight of 307.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 11312842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).