5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine

C19H13ClF3N5 — CID 58513325

IUPAC5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(-c2cccc(C(F)(F)F)c2Cl)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H13ClF3N5/c1-10-12(7-5-11-6-8-15(24)26-9-11)17(28-18(25)27-10)13-3-2-4-14(16(13)20)19(21,22)23/h2-4,6,8-9H,1H3,(H2,24,26)(H2,25,27,28)
InChIKeyVBEHPGNJSZEGDI-UHFFFAOYSA-N
MW403.80 g/mol
LogP4.08
Rot. Bonds1

About 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine

5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine (PubChem CID 58513325) has the molecular formula C19H13ClF3N5 and a molecular weight of 403.80 g/mol. Its IUPAC name is 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine
PubChem CID58513325
Molecular FormulaC19H13ClF3N5
Molecular Weight403.80 g/mol
Exact Mass403.08
IUPAC Name5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(-c2cccc(C(F)(F)F)c2Cl)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H13ClF3N5/c1-10-12(7-5-11-6-8-15(24)26-9-11)17(28-18(25)27-10)13-3-2-4-14(16(13)20)19(21,22)23/h2-4,6,8-9H,1H3,(H2,24,26)(H2,25,27,28)
InChIKeyVBEHPGNJSZEGDI-UHFFFAOYSA-N
XLogP4.08
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
CID 58513218
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrimidin-2-amine
CID 58513326
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 121486587
3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile
CID 58513505
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine
CID 91424311
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596
3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile
CID 58513540
5-[2-[4-methyl-6-(6-methyl-3-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
CID 58072968

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine (CID 58513325) is 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine is Cc1nc(N)nc(-c2cccc(C(F)(F)F)c2Cl)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine?
The InChIKey is VBEHPGNJSZEGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5/c1-10-12(7-5-11-6-8-15(24)26-9-11)17(28-18(25)27-10)13-3-2-4-14(16(13)20)19(21,22)23/h2-4,6,8-9H,1H3,(H2,24,26)(H2,25,27,28).
What are the key properties of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine?
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine has a molecular weight of 403.80 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 58513325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).