4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine

C9H10ClF3N2OS — CID 106768735

IUPAC4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine
SMILESCOCCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2OS/c1-16-3-2-4-17-7-5-6(10)14-8(15-7)9(11,12)13/h5H,2-4H2,1H3
InChIKeyZMVWFBARWRAAAE-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.28
Rot. Bonds5

About 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine

4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 106768735) has the molecular formula C9H10ClF3N2OS and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine
PubChem CID106768735
Molecular FormulaC9H10ClF3N2OS
Molecular Weight286.71 g/mol
Exact Mass286.02
IUPAC Name4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine
SMILESCOCCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2OS/c1-16-3-2-4-17-7-5-6(10)14-8(15-7)9(11,12)13/h5H,2-4H2,1H3
InChIKeyZMVWFBARWRAAAE-UHFFFAOYSA-N
XLogP3.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.28
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-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine (CID 106768735) is 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine is COCCCSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is ZMVWFBARWRAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2OS/c1-16-3-2-4-17-7-5-6(10)14-8(15-7)9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine?
4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 286.71 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106768735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).