4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole

C11H10ClF2N3S — CID 114205515

IUPAC4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cc2ncc(CCl)c(C(F)F)n2)cs1
InChIInChI=1S/C11H10ClF2N3S/c1-6-16-8(5-18-6)2-9-15-4-7(3-12)10(17-9)11(13)14/h4-5,11H,2-3H2,1H3
InChIKeyLCHKTVNPWVYTHW-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.51
Rot. Bonds4

About 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole

4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 114205515) has the molecular formula C11H10ClF2N3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID114205515
Molecular FormulaC11H10ClF2N3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cc2ncc(CCl)c(C(F)F)n2)cs1
InChIInChI=1S/C11H10ClF2N3S/c1-6-16-8(5-18-6)2-9-15-4-7(3-12)10(17-9)11(13)14/h4-5,11H,2-3H2,1H3
InChIKeyLCHKTVNPWVYTHW-UHFFFAOYSA-N
XLogP3.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole (CID 114205515) is 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(Cc2ncc(CCl)c(C(F)F)n2)cs1.
What is the InChIKey of 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is LCHKTVNPWVYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3S/c1-6-16-8(5-18-6)2-9-15-4-7(3-12)10(17-9)11(13)14/h4-5,11H,2-3H2,1H3.
What are the key properties of 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole?
4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 289.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-4-(difluoromethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 114205515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).