4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine

C12H16Cl2N2S — CID 80622282

IUPAC4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine
SMILESCCCc1c(Cl)nc(C2CCCCS2)nc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-2-5-8-10(13)15-12(16-11(8)14)9-6-3-4-7-17-9/h9H,2-7H2,1H3
InChIKeyBAXGALJIVCUCDN-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.69
Rot. Bonds3

About 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine

4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine (PubChem CID 80622282) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine
PubChem CID80622282
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine
SMILESCCCc1c(Cl)nc(C2CCCCS2)nc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-2-5-8-10(13)15-12(16-11(8)14)9-6-3-4-7-17-9/h9H,2-7H2,1H3
InChIKeyBAXGALJIVCUCDN-UHFFFAOYSA-N
XLogP4.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine (CID 80622282) is 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine is CCCc1c(Cl)nc(C2CCCCS2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine?
The InChIKey is BAXGALJIVCUCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-2-5-8-10(13)15-12(16-11(8)14)9-6-3-4-7-17-9/h9H,2-7H2,1H3.
What are the key properties of 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine?
4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine has a molecular weight of 291.25 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-propyl-2-(thian-2-yl)pyrimidine is sourced from PubChem (CID 80622282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).