4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C36H34F6N10O3S2 — CID 167625772

IUPAC4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)N.Cc1cc(-c2ccnc(N)n2)ccc1C(C)NC(=O)c1cnc(C(F)(F)F)s1.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H16F3N5OS.C13H16N4.C5H2F3NO2S/c1-9-7-11(13-5-6-23-17(22)26-13)3-4-12(9)10(2)25-15(27)14-8-24-16(28-14)18(19,20)21;1-8-7-10(3-4-11(8)9(2)14)12-5-6-16-13(15)17-12;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-8,10H,1-2H3,(H,25,27)(H2,22,23,26);3-7,9H,14H2,1-2H3,(H2,15,16,17);1H,(H,10,11)
InChIKeyNBRISGWCBCCGCI-UHFFFAOYSA-N
MW832.86 g/mol
LogP7.91
Rot. Bonds7

About 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 167625772) has the molecular formula C36H34F6N10O3S2 and a molecular weight of 832.86 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID167625772
Molecular FormulaC36H34F6N10O3S2
Molecular Weight832.86 g/mol
Exact Mass832.22
IUPAC Name4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)N.Cc1cc(-c2ccnc(N)n2)ccc1C(C)NC(=O)c1cnc(C(F)(F)F)s1.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H16F3N5OS.C13H16N4.C5H2F3NO2S/c1-9-7-11(13-5-6-23-17(22)26-13)3-4-12(9)10(2)25-15(27)14-8-24-16(28-14)18(19,20)21;1-8-7-10(3-4-11(8)9(2)14)12-5-6-16-13(15)17-12;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-8,10H,1-2H3,(H,25,27)(H2,22,23,26);3-7,9H,14H2,1-2H3,(H2,15,16,17);1H,(H,10,11)
InChIKeyNBRISGWCBCCGCI-UHFFFAOYSA-N
XLogP7.91
TPSA221.80 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.86
LogP ≤ 57.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 167625772) is 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cc1cc(-c2ccnc(N)n2)ccc1C(C)N.Cc1cc(-c2ccnc(N)n2)ccc1C(C)NC(=O)c1cnc(C(F)(F)F)s1.O=C(O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NBRISGWCBCCGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS.C13H16N4.C5H2F3NO2S/c1-9-7-11(13-5-6-23-17(22)26-13)3-4-12(9)10(2)25-15(27)14-8-24-16(28-14)18(19,20)21;1-8-7-10(3-4-11(8)9(2)14)12-5-6-16-13(15)17-12;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-8,10H,1-2H3,(H,25,27)(H2,22,23,26);3-7,9H,14H2,1-2H3,(H2,15,16,17);1H,(H,10,11).
What are the key properties of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 832.86 g/mol, XLogP of 7.91, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167625772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).