5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride

C23H33ClF3N5S — CID 143946311

IUPAC5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride
SMILESCC.CCCCC(C)Nc1nc(NCC(F)(F)F)nc(C)c1-c1nc2c(s1)C=CCC=C2.Cl
InChIInChI=1S/C21H26F3N5S.C2H6.ClH/c1-4-5-9-13(2)26-18-17(14(3)27-20(29-18)25-12-21(22,23)24)19-28-15-10-7-6-8-11-16(15)30-19;1-2;/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,25,26,27,29);1-2H3;1H
InChIKeySOYPNVURXCLPDD-UHFFFAOYSA-N
MW504.07 g/mol
LogP7.75
Rot. Bonds8

About 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride

5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride (PubChem CID 143946311) has the molecular formula C23H33ClF3N5S and a molecular weight of 504.07 g/mol. Its IUPAC name is 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride.

Molecular Properties

Compound Name5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride
PubChem CID143946311
Molecular FormulaC23H33ClF3N5S
Molecular Weight504.07 g/mol
Exact Mass503.21
IUPAC Name5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride
SMILESCC.CCCCC(C)Nc1nc(NCC(F)(F)F)nc(C)c1-c1nc2c(s1)C=CCC=C2.Cl
InChIInChI=1S/C21H26F3N5S.C2H6.ClH/c1-4-5-9-13(2)26-18-17(14(3)27-20(29-18)25-12-21(22,23)24)19-28-15-10-7-6-8-11-16(15)30-19;1-2;/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,25,26,27,29);1-2H3;1H
InChIKeySOYPNVURXCLPDD-UHFFFAOYSA-N
XLogP7.75
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride?
The IUPAC name of 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride (CID 143946311) is 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride.
What is the SMILES notation for 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride?
The canonical SMILES for 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride is CC.CCCCC(C)Nc1nc(NCC(F)(F)F)nc(C)c1-c1nc2c(s1)C=CCC=C2.Cl.
What is the InChIKey of 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride?
The InChIKey is SOYPNVURXCLPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5S.C2H6.ClH/c1-4-5-9-13(2)26-18-17(14(3)27-20(29-18)25-12-21(22,23)24)19-28-15-10-7-6-8-11-16(15)30-19;1-2;/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,25,26,27,29);1-2H3;1H.
What are the key properties of 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride?
5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride has a molecular weight of 504.07 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride is sourced from PubChem (CID 143946311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).