4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine

C15H13ClN4S — CID 108778499

IUPAC4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCc1nc(Nc2nc(CCl)cs2)cc(-c2ccccc2)n1
InChIInChI=1S/C15H13ClN4S/c1-10-17-13(11-5-3-2-4-6-11)7-14(18-10)20-15-19-12(8-16)9-21-15/h2-7,9H,8H2,1H3,(H,17,18,19,20)
InChIKeyVEJDLCDPWIJKDJ-UHFFFAOYSA-N
MW316.82 g/mol
LogP4.39
Rot. Bonds4

About 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine

4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine (PubChem CID 108778499) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine
PubChem CID108778499
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCc1nc(Nc2nc(CCl)cs2)cc(-c2ccccc2)n1
InChIInChI=1S/C15H13ClN4S/c1-10-17-13(11-5-3-2-4-6-11)7-14(18-10)20-15-19-12(8-16)9-21-15/h2-7,9H,8H2,1H3,(H,17,18,19,20)
InChIKeyVEJDLCDPWIJKDJ-UHFFFAOYSA-N
XLogP4.39
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine (CID 108778499) is 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine is Cc1nc(Nc2nc(CCl)cs2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine?
The InChIKey is VEJDLCDPWIJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c1-10-17-13(11-5-3-2-4-6-11)7-14(18-10)20-15-19-12(8-16)9-21-15/h2-7,9H,8H2,1H3,(H,17,18,19,20).
What are the key properties of 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine?
4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine has a molecular weight of 316.82 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-methyl-6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 108778499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).