4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine

C12H17ClN2S — CID 80977721

IUPAC4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine
SMILESCc1c(Cl)nc(C2CC2)nc1SCC(C)C
InChIInChI=1S/C12H17ClN2S/c1-7(2)6-16-12-8(3)10(13)14-11(15-12)9-4-5-9/h7,9H,4-6H2,1-3H3
InChIKeyJTBSMTQTGSETDW-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.06
Rot. Bonds4

About 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine

4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine (PubChem CID 80977721) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine
PubChem CID80977721
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine
SMILESCc1c(Cl)nc(C2CC2)nc1SCC(C)C
InChIInChI=1S/C12H17ClN2S/c1-7(2)6-16-12-8(3)10(13)14-11(15-12)9-4-5-9/h7,9H,4-6H2,1-3H3
InChIKeyJTBSMTQTGSETDW-UHFFFAOYSA-N
XLogP4.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine (CID 80977721) is 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine is Cc1c(Cl)nc(C2CC2)nc1SCC(C)C.
What is the InChIKey of 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine?
The InChIKey is JTBSMTQTGSETDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-7(2)6-16-12-8(3)10(13)14-11(15-12)9-4-5-9/h7,9H,4-6H2,1-3H3.
What are the key properties of 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine?
4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine has a molecular weight of 256.80 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine is sourced from PubChem (CID 80977721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).