5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine

C12H19BrN4 — CID 114072068

IUPAC5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine
SMILESCCC1CCC(Nc2ncnc(N)c2Br)CC1
InChIInChI=1S/C12H19BrN4/c1-2-8-3-5-9(6-4-8)17-12-10(13)11(14)15-7-16-12/h7-9H,2-6H2,1H3,(H3,14,15,16,17)
InChIKeyRLGYOQLQSRBJHY-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.20
Rot. Bonds3

About 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine

5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine (PubChem CID 114072068) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine
PubChem CID114072068
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine
SMILESCCC1CCC(Nc2ncnc(N)c2Br)CC1
InChIInChI=1S/C12H19BrN4/c1-2-8-3-5-9(6-4-8)17-12-10(13)11(14)15-7-16-12/h7-9H,2-6H2,1H3,(H3,14,15,16,17)
InChIKeyRLGYOQLQSRBJHY-UHFFFAOYSA-N
XLogP3.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine (CID 114072068) is 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine is CCC1CCC(Nc2ncnc(N)c2Br)CC1.
What is the InChIKey of 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine?
The InChIKey is RLGYOQLQSRBJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4/c1-2-8-3-5-9(6-4-8)17-12-10(13)11(14)15-7-16-12/h7-9H,2-6H2,1H3,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine?
5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine has a molecular weight of 299.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114072068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).