5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde

C17H16F3N5OS — CID 174526015

IUPAC5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde
SMILESCC1=C(c2ccnc(Nc3cc(N)cc(C(F)(F)F)c3)n2)SC(C=O)N1C
InChIInChI=1S/C17H16F3N5OS/c1-9-15(27-14(8-26)25(9)2)13-3-4-22-16(24-13)23-12-6-10(17(18,19)20)5-11(21)7-12/h3-8,14H,21H2,1-2H3,(H,22,23,24)
InChIKeyXPIQBHHXKDHKOT-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.71
Rot. Bonds4

About 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde

5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde (PubChem CID 174526015) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde
PubChem CID174526015
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde
SMILESCC1=C(c2ccnc(Nc3cc(N)cc(C(F)(F)F)c3)n2)SC(C=O)N1C
InChIInChI=1S/C17H16F3N5OS/c1-9-15(27-14(8-26)25(9)2)13-3-4-22-16(24-13)23-12-6-10(17(18,19)20)5-11(21)7-12/h3-8,14H,21H2,1-2H3,(H,22,23,24)
InChIKeyXPIQBHHXKDHKOT-UHFFFAOYSA-N
XLogP3.71
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 58974833
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 91409436
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170970744
3-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)aniline
CID 172651447
3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 89105499
methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate
CID 162599401
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-oxazole-3-carboxylic acid
CID 129318040
4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 169123690
4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 141404916
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde (CID 174526015) is 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde is CC1=C(c2ccnc(Nc3cc(N)cc(C(F)(F)F)c3)n2)SC(C=O)N1C.
What is the InChIKey of 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde?
The InChIKey is XPIQBHHXKDHKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-9-15(27-14(8-26)25(9)2)13-3-4-22-16(24-13)23-12-6-10(17(18,19)20)5-11(21)7-12/h3-8,14H,21H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde?
5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde has a molecular weight of 395.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-amino-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3,4-dimethyl-2H-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 174526015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).