3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine

C12H18ClFN4 — CID 118882777

IUPAC3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine
SMILESCC1(C)CC(N)CC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H18ClFN4/c1-12(2)4-7(15)3-8(5-12)17-10-9(14)6-16-11(13)18-10/h6-8H,3-5,15H2,1-2H3,(H,16,17,18)
InChIKeyDBHHPKFUEBRGJI-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.59
Rot. Bonds2

About 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine

3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine (PubChem CID 118882777) has the molecular formula C12H18ClFN4 and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine
PubChem CID118882777
Molecular FormulaC12H18ClFN4
Molecular Weight272.75 g/mol
Exact Mass272.12
IUPAC Name3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine
SMILESCC1(C)CC(N)CC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H18ClFN4/c1-12(2)4-7(15)3-8(5-12)17-10-9(14)6-16-11(13)18-10/h6-8H,3-5,15H2,1-2H3,(H,16,17,18)
InChIKeyDBHHPKFUEBRGJI-UHFFFAOYSA-N
XLogP2.59
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine (CID 118882777) is 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine is CC1(C)CC(N)CC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine?
The InChIKey is DBHHPKFUEBRGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4/c1-12(2)4-7(15)3-8(5-12)17-10-9(14)6-16-11(13)18-10/h6-8H,3-5,15H2,1-2H3,(H,16,17,18).
What are the key properties of 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine?
3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine has a molecular weight of 272.75 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethylcyclohexane-1,3-diamine is sourced from PubChem (CID 118882777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).