4-chloro-6-methyl-5-octylpyrimidin-2-amine

C13H22ClN3 — CID 73012778

IUPAC4-chloro-6-methyl-5-octylpyrimidin-2-amine
SMILESCCCCCCCCc1c(C)nc(N)nc1Cl
InChIInChI=1S/C13H22ClN3/c1-3-4-5-6-7-8-9-11-10(2)16-13(15)17-12(11)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyOJFVRHHKOVSPKZ-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.92
Rot. Bonds7

About 4-chloro-6-methyl-5-octylpyrimidin-2-amine

4-chloro-6-methyl-5-octylpyrimidin-2-amine (PubChem CID 73012778) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 4-chloro-6-methyl-5-octylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-methyl-5-octylpyrimidin-2-amine
PubChem CID73012778
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name4-chloro-6-methyl-5-octylpyrimidin-2-amine
SMILESCCCCCCCCc1c(C)nc(N)nc1Cl
InChIInChI=1S/C13H22ClN3/c1-3-4-5-6-7-8-9-11-10(2)16-13(15)17-12(11)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyOJFVRHHKOVSPKZ-UHFFFAOYSA-N
XLogP3.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-5-octylpyrimidin-2-amine?
The IUPAC name of 4-chloro-6-methyl-5-octylpyrimidin-2-amine (CID 73012778) is 4-chloro-6-methyl-5-octylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-methyl-5-octylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-methyl-5-octylpyrimidin-2-amine is CCCCCCCCc1c(C)nc(N)nc1Cl.
What is the InChIKey of 4-chloro-6-methyl-5-octylpyrimidin-2-amine?
The InChIKey is OJFVRHHKOVSPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-3-4-5-6-7-8-9-11-10(2)16-13(15)17-12(11)14/h3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 4-chloro-6-methyl-5-octylpyrimidin-2-amine?
4-chloro-6-methyl-5-octylpyrimidin-2-amine has a molecular weight of 255.79 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-5-octylpyrimidin-2-amine is sourced from PubChem (CID 73012778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).