2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine

C14H14F2N4OS — CID 172586320

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C(F)F)c(SC)n1
InChIInChI=1S/C14H14F2N4OS/c1-21-13-9(10(7-3-4-7)18-6-19-13)12-17-5-8(11(15)16)14(20-12)22-2/h5-7,11H,3-4H2,1-2H3
InChIKeyDOVYVMLJTWTBSF-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.48
Rot. Bonds5

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine (PubChem CID 172586320) has the molecular formula C14H14F2N4OS and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine
PubChem CID172586320
Molecular FormulaC14H14F2N4OS
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C(F)F)c(SC)n1
InChIInChI=1S/C14H14F2N4OS/c1-21-13-9(10(7-3-4-7)18-6-19-13)12-17-5-8(11(15)16)14(20-12)22-2/h5-7,11H,3-4H2,1-2H3
InChIKeyDOVYVMLJTWTBSF-UHFFFAOYSA-N
XLogP3.48
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine (CID 172586320) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine is COc1ncnc(C2CC2)c1-c1ncc(C(F)F)c(SC)n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine?
The InChIKey is DOVYVMLJTWTBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4OS/c1-21-13-9(10(7-3-4-7)18-6-19-13)12-17-5-8(11(15)16)14(20-12)22-2/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine has a molecular weight of 324.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine is sourced from PubChem (CID 172586320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).