2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine

C8H10ClFN2OS — CID 79075378

IUPAC2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine
SMILESCOCCCSc1nc(Cl)ncc1F
InChIInChI=1S/C8H10ClFN2OS/c1-13-3-2-4-14-7-6(10)5-11-8(9)12-7/h5H,2-4H2,1H3
InChIKeyWDAANKFNTCEVMJ-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.40
Rot. Bonds5

About 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine

2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine (PubChem CID 79075378) has the molecular formula C8H10ClFN2OS and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine
PubChem CID79075378
Molecular FormulaC8H10ClFN2OS
Molecular Weight236.70 g/mol
Exact Mass236.02
IUPAC Name2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine
SMILESCOCCCSc1nc(Cl)ncc1F
InChIInChI=1S/C8H10ClFN2OS/c1-13-3-2-4-14-7-6(10)5-11-8(9)12-7/h5H,2-4H2,1H3
InChIKeyWDAANKFNTCEVMJ-UHFFFAOYSA-N
XLogP2.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.40
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 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine (CID 79075378) is 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine is COCCCSc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine?
The InChIKey is WDAANKFNTCEVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2OS/c1-13-3-2-4-14-7-6(10)5-11-8(9)12-7/h5H,2-4H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine?
2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine has a molecular weight of 236.70 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine is sourced from PubChem (CID 79075378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).