4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine

C13H20F2N2 — CID 146377311

IUPAC4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine
SMILESCCCCCC(C)(CC)c1ncnc(F)c1F
InChIInChI=1S/C13H20F2N2/c1-4-6-7-8-13(3,5-2)11-10(14)12(15)17-9-16-11/h9H,4-8H2,1-3H3
InChIKeyCCSSYLIRVJFDRT-UHFFFAOYSA-N
MW242.31 g/mol
LogP4.00
Rot. Bonds6

About 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine

4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine (PubChem CID 146377311) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine.

Molecular Properties

Compound Name4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine
PubChem CID146377311
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine
SMILESCCCCCC(C)(CC)c1ncnc(F)c1F
InChIInChI=1S/C13H20F2N2/c1-4-6-7-8-13(3,5-2)11-10(14)12(15)17-9-16-11/h9H,4-8H2,1-3H3
InChIKeyCCSSYLIRVJFDRT-UHFFFAOYSA-N
XLogP4.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 54.00
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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Related Compounds

5-chloro-4-methyl-6-(3-methyloctan-3-yl)pyrimidine
CID 146377317
5-chloro-4-methoxy-6-(3-methyloctan-3-yl)pyrimidine
CID 146377305
2-bromo-5-fluoro-3-(3-methyloctan-3-yl)pyrazine
CID 146377530
2-bromo-3-(3-methyloctan-3-yl)pyrazine
CID 146376762
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
3-fluoro-2-(5-methylundecan-5-yl)pyridine
CID 155261820
2-fluoro-6-(3-methyloctan-3-yl)pyrazine
CID 146377439
5-bromo-2-methoxy-4-(3-methyloctan-3-yl)pyrimidine
CID 146376749
2-fluoro-3-(5-methylundecan-5-yl)pyridine
CID 139342335
2-(3-methylnonan-3-yl)pyrazine
CID 139342316
3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
CID 166645014
1-fluoro-4-methyl-2-(3-methyloctan-3-yl)benzene
CID 134457118

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine?
The IUPAC name of 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine (CID 146377311) is 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine.
What is the SMILES notation for 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine?
The canonical SMILES for 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine is CCCCCC(C)(CC)c1ncnc(F)c1F.
What is the InChIKey of 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine?
The InChIKey is CCSSYLIRVJFDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-4-6-7-8-13(3,5-2)11-10(14)12(15)17-9-16-11/h9H,4-8H2,1-3H3.
What are the key properties of 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine?
4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine has a molecular weight of 242.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine is sourced from PubChem (CID 146377311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).