5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine

C12H19ClN4 — CID 106812467

IUPAC5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine
SMILESCC1(C)CCCC(Nc2ncnc(N)c2Cl)C1
InChIInChI=1S/C12H19ClN4/c1-12(2)5-3-4-8(6-12)17-11-9(13)10(14)15-7-16-11/h7-8H,3-6H2,1-2H3,(H3,14,15,16,17)
InChIKeyGASFUHBKMQTMAW-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.09
Rot. Bonds2

About 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine

5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine (PubChem CID 106812467) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine
PubChem CID106812467
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine
SMILESCC1(C)CCCC(Nc2ncnc(N)c2Cl)C1
InChIInChI=1S/C12H19ClN4/c1-12(2)5-3-4-8(6-12)17-11-9(13)10(14)15-7-16-11/h7-8H,3-6H2,1-2H3,(H3,14,15,16,17)
InChIKeyGASFUHBKMQTMAW-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 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine (CID 106812467) is 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine is CC1(C)CCCC(Nc2ncnc(N)c2Cl)C1.
What is the InChIKey of 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine?
The InChIKey is GASFUHBKMQTMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-12(2)5-3-4-8(6-12)17-11-9(13)10(14)15-7-16-11/h7-8H,3-6H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine?
5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-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 5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106812467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).