4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile

C11H11ClF2N4 — CID 139300054

IUPAC4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(Cl)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H11ClF2N4/c12-8-5-9(18-10(6-15)17-8)16-7-1-3-11(13,14)4-2-7/h5,7H,1-4H2,(H,16,17,18)
InChIKeyJAGGWGIDCKJNJF-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.99
Rot. Bonds2

About 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile

4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile (PubChem CID 139300054) has the molecular formula C11H11ClF2N4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile
PubChem CID139300054
Molecular FormulaC11H11ClF2N4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(Cl)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H11ClF2N4/c12-8-5-9(18-10(6-15)17-8)16-7-1-3-11(13,14)4-2-7/h5,7H,1-4H2,(H,16,17,18)
InChIKeyJAGGWGIDCKJNJF-UHFFFAOYSA-N
XLogP2.99
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile (CID 139300054) is 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile is N#Cc1nc(Cl)cc(NC2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile?
The InChIKey is JAGGWGIDCKJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4/c12-8-5-9(18-10(6-15)17-8)16-7-1-3-11(13,14)4-2-7/h5,7H,1-4H2,(H,16,17,18).
What are the key properties of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile?
4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile has a molecular weight of 272.69 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 139300054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).