6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine

C12H19ClN4 — CID 79862142

IUPAC6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine
SMILESCC1(C)CCCCC1Nc1ncnc(Cl)c1N
InChIInChI=1S/C12H19ClN4/c1-12(2)6-4-3-5-8(12)17-11-9(14)10(13)15-7-16-11/h7-8H,3-6,14H2,1-2H3,(H,15,16,17)
InChIKeyDOWVSATZPXIQLK-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.09
Rot. Bonds2

About 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine

6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine (PubChem CID 79862142) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine
PubChem CID79862142
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine
SMILESCC1(C)CCCCC1Nc1ncnc(Cl)c1N
InChIInChI=1S/C12H19ClN4/c1-12(2)6-4-3-5-8(12)17-11-9(14)10(13)15-7-16-11/h7-8H,3-6,14H2,1-2H3,(H,15,16,17)
InChIKeyDOWVSATZPXIQLK-UHFFFAOYSA-N
XLogP3.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine (CID 79862142) is 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine is CC1(C)CCCCC1Nc1ncnc(Cl)c1N.
What is the InChIKey of 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine?
The InChIKey is DOWVSATZPXIQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-12(2)6-4-3-5-8(12)17-11-9(14)10(13)15-7-16-11/h7-8H,3-6,14H2,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine?
6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine has a molecular weight of 254.76 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 79862142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).