4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine

C17H30N2S2 — CID 25128806

IUPAC4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine
SMILESCC(C)CCc1cc(SCC(C)C)nc(SCC(C)C)n1
InChIInChI=1S/C17H30N2S2/c1-12(2)7-8-15-9-16(20-10-13(3)4)19-17(18-15)21-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyBDXDZFYHKUFHMK-UHFFFAOYSA-N
MW326.58 g/mol
LogP5.56
Rot. Bonds9

About 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine

4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine (PubChem CID 25128806) has the molecular formula C17H30N2S2 and a molecular weight of 326.58 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine
PubChem CID25128806
Molecular FormulaC17H30N2S2
Molecular Weight326.58 g/mol
Exact Mass326.19
IUPAC Name4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine
SMILESCC(C)CCc1cc(SCC(C)C)nc(SCC(C)C)n1
InChIInChI=1S/C17H30N2S2/c1-12(2)7-8-15-9-16(20-10-13(3)4)19-17(18-15)21-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyBDXDZFYHKUFHMK-UHFFFAOYSA-N
XLogP5.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine?
The IUPAC name of 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine (CID 25128806) is 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine.
What is the SMILES notation for 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine?
The canonical SMILES for 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine is CC(C)CCc1cc(SCC(C)C)nc(SCC(C)C)n1.
What is the InChIKey of 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine?
The InChIKey is BDXDZFYHKUFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S2/c1-12(2)7-8-15-9-16(20-10-13(3)4)19-17(18-15)21-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3.
What are the key properties of 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine?
4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine has a molecular weight of 326.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfanyl)pyrimidine is sourced from PubChem (CID 25128806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).