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

C12H16Cl2N2S — CID 80622401

IUPAC4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine
SMILESCC(C)c1c(Cl)nc(C2CCCCS2)nc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-7(2)9-10(13)15-12(16-11(9)14)8-5-3-4-6-17-8/h7-8H,3-6H2,1-2H3
InChIKeyVGVPOAPLPDORQW-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.86
Rot. Bonds2

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

4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine (PubChem CID 80622401) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine
PubChem CID80622401
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine
SMILESCC(C)c1c(Cl)nc(C2CCCCS2)nc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-7(2)9-10(13)15-12(16-11(9)14)8-5-3-4-6-17-8/h7-8H,3-6H2,1-2H3
InChIKeyVGVPOAPLPDORQW-UHFFFAOYSA-N
XLogP4.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 54.86
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-propan-2-yl-2-(thian-2-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine (CID 80622401) is 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine is CC(C)c1c(Cl)nc(C2CCCCS2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine?
The InChIKey is VGVPOAPLPDORQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-7(2)9-10(13)15-12(16-11(9)14)8-5-3-4-6-17-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine?
4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine has a molecular weight of 291.25 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-propan-2-yl-2-(thian-2-yl)pyrimidine is sourced from PubChem (CID 80622401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).