5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine

C13H20ClFN2 — CID 146377409

IUPAC5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine
SMILESCCCCCC(C)(CC)c1nc(F)ncc1Cl
InChIInChI=1S/C13H20ClFN2/c1-4-6-7-8-13(3,5-2)11-10(14)9-16-12(15)17-11/h9H,4-8H2,1-3H3
InChIKeySMGKJZOPJCQKPH-UHFFFAOYSA-N
MW258.77 g/mol
LogP4.52
Rot. Bonds6

About 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine

5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine (PubChem CID 146377409) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine
PubChem CID146377409
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine
SMILESCCCCCC(C)(CC)c1nc(F)ncc1Cl
InChIInChI=1S/C13H20ClFN2/c1-4-6-7-8-13(3,5-2)11-10(14)9-16-12(15)17-11/h9H,4-8H2,1-3H3
InChIKeySMGKJZOPJCQKPH-UHFFFAOYSA-N
XLogP4.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine?
The IUPAC name of 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine (CID 146377409) is 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine.
What is the SMILES notation for 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine?
The canonical SMILES for 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine is CCCCCC(C)(CC)c1nc(F)ncc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine?
The InChIKey is SMGKJZOPJCQKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-4-6-7-8-13(3,5-2)11-10(14)9-16-12(15)17-11/h9H,4-8H2,1-3H3.
What are the key properties of 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine?
5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine has a molecular weight of 258.77 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-(3-methyloctan-3-yl)pyrimidine is sourced from PubChem (CID 146377409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).