4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine

C24H30F3N5OS — CID 58791943

IUPAC4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCCCCN(C)c1ccc(Nc2nc(-c3cnc(OC)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N5OS/c1-4-5-6-7-8-9-12-32(2)21-11-10-18(13-19(21)24(25,26)27)30-23-31-20(16-34-23)17-14-28-22(33-3)29-15-17/h10-11,13-16H,4-9,12H2,1-3H3,(H,30,31)
InChIKeyBCEZHKYXXPVZFX-UHFFFAOYSA-N
MW493.60 g/mol
LogP7.17
Rot. Bonds12

About 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 58791943) has the molecular formula C24H30F3N5OS and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID58791943
Molecular FormulaC24H30F3N5OS
Molecular Weight493.60 g/mol
Exact Mass493.21
IUPAC Name4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCCCCN(C)c1ccc(Nc2nc(-c3cnc(OC)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N5OS/c1-4-5-6-7-8-9-12-32(2)21-11-10-18(13-19(21)24(25,26)27)30-23-31-20(16-34-23)17-14-28-22(33-3)29-15-17/h10-11,13-16H,4-9,12H2,1-3H3,(H,30,31)
InChIKeyBCEZHKYXXPVZFX-UHFFFAOYSA-N
XLogP7.17
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 58791943) is 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine is CCCCCCCCN(C)c1ccc(Nc2nc(-c3cnc(OC)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is BCEZHKYXXPVZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5OS/c1-4-5-6-7-8-9-12-32(2)21-11-10-18(13-19(21)24(25,26)27)30-23-31-20(16-34-23)17-14-28-22(33-3)29-15-17/h10-11,13-16H,4-9,12H2,1-3H3,(H,30,31).
What are the key properties of 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 493.60 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 58791943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).