4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine

C13H19ClN2S2 — CID 115385600

IUPAC4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1cc(Cl)nc(C2SCCSC2C)n1
InChIInChI=1S/C13H19ClN2S2/c1-8(2)6-10-7-11(14)16-13(15-10)12-9(3)17-4-5-18-12/h7-9,12H,4-6H2,1-3H3
InChIKeyMHNLMPZQKQPOBZ-UHFFFAOYSA-N
MW302.90 g/mol
LogP4.24
Rot. Bonds3

About 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine

4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine (PubChem CID 115385600) has the molecular formula C13H19ClN2S2 and a molecular weight of 302.90 g/mol. Its IUPAC name is 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine
PubChem CID115385600
Molecular FormulaC13H19ClN2S2
Molecular Weight302.90 g/mol
Exact Mass302.07
IUPAC Name4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1cc(Cl)nc(C2SCCSC2C)n1
InChIInChI=1S/C13H19ClN2S2/c1-8(2)6-10-7-11(14)16-13(15-10)12-9(3)17-4-5-18-12/h7-9,12H,4-6H2,1-3H3
InChIKeyMHNLMPZQKQPOBZ-UHFFFAOYSA-N
XLogP4.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.90
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine?
The IUPAC name of 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine (CID 115385600) is 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine?
The canonical SMILES for 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine is CC(C)Cc1cc(Cl)nc(C2SCCSC2C)n1.
What is the InChIKey of 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine?
The InChIKey is MHNLMPZQKQPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S2/c1-8(2)6-10-7-11(14)16-13(15-10)12-9(3)17-4-5-18-12/h7-9,12H,4-6H2,1-3H3.
What are the key properties of 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine?
4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine has a molecular weight of 302.90 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine is sourced from PubChem (CID 115385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).