6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C18H13ClF3N5S — CID 162587061

IUPAC6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccccc2)c(C#Cc2c(N)nc(NCC(F)(F)F)nc2Cl)s1
InChIInChI=1S/C18H13ClF3N5S/c1-10-25-14(11-5-3-2-4-6-11)13(28-10)8-7-12-15(19)26-17(27-16(12)23)24-9-18(20,21)22/h2-6H,9H2,1H3,(H3,23,24,26,27)
InChIKeyXZPGBJLHFXHELM-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.52
Rot. Bonds3

About 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 162587061) has the molecular formula C18H13ClF3N5S and a molecular weight of 423.85 g/mol. Its IUPAC name is 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID162587061
Molecular FormulaC18H13ClF3N5S
Molecular Weight423.85 g/mol
Exact Mass423.05
IUPAC Name6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccccc2)c(C#Cc2c(N)nc(NCC(F)(F)F)nc2Cl)s1
InChIInChI=1S/C18H13ClF3N5S/c1-10-25-14(11-5-3-2-4-6-11)13(28-10)8-7-12-15(19)26-17(27-16(12)23)24-9-18(20,21)22/h2-6H,9H2,1H3,(H3,23,24,26,27)
InChIKeyXZPGBJLHFXHELM-UHFFFAOYSA-N
XLogP4.52
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 162587061) is 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is Cc1nc(-c2ccccc2)c(C#Cc2c(N)nc(NCC(F)(F)F)nc2Cl)s1.
What is the InChIKey of 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is XZPGBJLHFXHELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5S/c1-10-25-14(11-5-3-2-4-6-11)13(28-10)8-7-12-15(19)26-17(27-16(12)23)24-9-18(20,21)22/h2-6H,9H2,1H3,(H3,23,24,26,27).
What are the key properties of 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 423.85 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).