5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C23H31F3N6S — CID 143945722

IUPAC5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCCC(CCNc1nc(NCC(F)(F)F)nc(C)c1-c1nc2c(s1)C=CC=CC2)CN(C)C
InChIInChI=1S/C23H31F3N6S/c1-5-16(13-32(3)4)11-12-27-20-19(15(2)29-22(31-20)28-14-23(24,25)26)21-30-17-9-7-6-8-10-18(17)33-21/h6-8,10,16H,5,9,11-14H2,1-4H3,(H2,27,28,29,31)
InChIKeyFLRSPNBKEFQDQY-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.40
Rot. Bonds10

About 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 143945722) has the molecular formula C23H31F3N6S and a molecular weight of 480.60 g/mol. Its IUPAC name is 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID143945722
Molecular FormulaC23H31F3N6S
Molecular Weight480.60 g/mol
Exact Mass480.23
IUPAC Name5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCCC(CCNc1nc(NCC(F)(F)F)nc(C)c1-c1nc2c(s1)C=CC=CC2)CN(C)C
InChIInChI=1S/C23H31F3N6S/c1-5-16(13-32(3)4)11-12-27-20-19(15(2)29-22(31-20)28-14-23(24,25)26)21-30-17-9-7-6-8-10-18(17)33-21/h6-8,10,16H,5,9,11-14H2,1-4H3,(H2,27,28,29,31)
InChIKeyFLRSPNBKEFQDQY-UHFFFAOYSA-N
XLogP5.40
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 143945722) is 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is CCC(CCNc1nc(NCC(F)(F)F)nc(C)c1-c1nc2c(s1)C=CC=CC2)CN(C)C.
What is the InChIKey of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is FLRSPNBKEFQDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6S/c1-5-16(13-32(3)4)11-12-27-20-19(15(2)29-22(31-20)28-14-23(24,25)26)21-30-17-9-7-6-8-10-18(17)33-21/h6-8,10,16H,5,9,11-14H2,1-4H3,(H2,27,28,29,31).
What are the key properties of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 480.60 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143945722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).