4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine

C12H17ClN2OS — CID 80978282

IUPAC4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
SMILESCOCCCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2OS/c1-8-10(13)14-11(9-4-5-9)15-12(8)17-7-3-6-16-2/h9H,3-7H2,1-2H3
InChIKeyGOXHSKOOUYBLGX-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.44
Rot. Bonds6

About 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine

4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine (PubChem CID 80978282) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
PubChem CID80978282
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
SMILESCOCCCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2OS/c1-8-10(13)14-11(9-4-5-9)15-12(8)17-7-3-6-16-2/h9H,3-7H2,1-2H3
InChIKeyGOXHSKOOUYBLGX-UHFFFAOYSA-N
XLogP3.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine (CID 80978282) is 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine is COCCCSc1nc(C2CC2)nc(Cl)c1C.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The InChIKey is GOXHSKOOUYBLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-8-10(13)14-11(9-4-5-9)15-12(8)17-7-3-6-16-2/h9H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine has a molecular weight of 272.80 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine is sourced from PubChem (CID 80978282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).