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

C17H30N2O4S2 — CID 25128809

IUPAC4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine
SMILESCC(C)CCc1cc(S(=O)(=O)CC(C)C)nc(S(=O)(=O)CC(C)C)n1
InChIInChI=1S/C17H30N2O4S2/c1-12(2)7-8-15-9-16(24(20,21)10-13(3)4)19-17(18-15)25(22,23)11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyFGTHNXNMSNVRHP-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.92
Rot. Bonds9

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

4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine (PubChem CID 25128809) has the molecular formula C17H30N2O4S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine
PubChem CID25128809
Molecular FormulaC17H30N2O4S2
Molecular Weight390.57 g/mol
Exact Mass390.16
IUPAC Name4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine
SMILESCC(C)CCc1cc(S(=O)(=O)CC(C)C)nc(S(=O)(=O)CC(C)C)n1
InChIInChI=1S/C17H30N2O4S2/c1-12(2)7-8-15-9-16(24(20,21)10-13(3)4)19-17(18-15)25(22,23)11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyFGTHNXNMSNVRHP-UHFFFAOYSA-N
XLogP2.92
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine?
The IUPAC name of 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine (CID 25128809) is 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine.
What is the SMILES notation for 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine?
The canonical SMILES for 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine is CC(C)CCc1cc(S(=O)(=O)CC(C)C)nc(S(=O)(=O)CC(C)C)n1.
What is the InChIKey of 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine?
The InChIKey is FGTHNXNMSNVRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4S2/c1-12(2)7-8-15-9-16(24(20,21)10-13(3)4)19-17(18-15)25(22,23)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-methylpropylsulfonyl)pyrimidine?
4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine has a molecular weight of 390.57 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2,6-bis(2-methylpropylsulfonyl)pyrimidine is sourced from PubChem (CID 25128809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).