2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride

C18H18ClFN2 — CID 174364301

IUPAC2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride
SMILESCCCCc1nccc(-c2c(F)ccc3ccccc23)n1.Cl
InChIInChI=1S/C18H17FN2.ClH/c1-2-3-8-17-20-12-11-16(21-17)18-14-7-5-4-6-13(14)9-10-15(18)19;/h4-7,9-12H,2-3,8H2,1H3;1H
InChIKeySHKVEYCQAXTESH-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.20
Rot. Bonds4

About 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride

2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride (PubChem CID 174364301) has the molecular formula C18H18ClFN2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride
PubChem CID174364301
Molecular FormulaC18H18ClFN2
Molecular Weight316.81 g/mol
Exact Mass316.11
IUPAC Name2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride
SMILESCCCCc1nccc(-c2c(F)ccc3ccccc23)n1.Cl
InChIInChI=1S/C18H17FN2.ClH/c1-2-3-8-17-20-12-11-16(21-17)18-14-7-5-4-6-13(14)9-10-15(18)19;/h4-7,9-12H,2-3,8H2,1H3;1H
InChIKeySHKVEYCQAXTESH-UHFFFAOYSA-N
XLogP5.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride?
The IUPAC name of 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride (CID 174364301) is 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride.
What is the SMILES notation for 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride?
The canonical SMILES for 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride is CCCCc1nccc(-c2c(F)ccc3ccccc23)n1.Cl.
What is the InChIKey of 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride?
The InChIKey is SHKVEYCQAXTESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2.ClH/c1-2-3-8-17-20-12-11-16(21-17)18-14-7-5-4-6-13(14)9-10-15(18)19;/h4-7,9-12H,2-3,8H2,1H3;1H.
What are the key properties of 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride?
2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride has a molecular weight of 316.81 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride is sourced from PubChem (CID 174364301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).