5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C20H17F3N6 — CID 58513514

IUPAC5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCNc1ccc(C#Cc2c(N)nc(N)nc2-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F3N6/c1-2-26-16-9-7-12(11-27-16)6-8-15-17(28-19(25)29-18(15)24)13-4-3-5-14(10-13)20(21,22)23/h3-5,7,9-11H,2H2,1H3,(H,26,27)(H4,24,25,28,29)
InChIKeyFFRJXVGQTXMWQA-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.55
Rot. Bonds3

About 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58513514) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58513514
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCNc1ccc(C#Cc2c(N)nc(N)nc2-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F3N6/c1-2-26-16-9-7-12(11-27-16)6-8-15-17(28-19(25)29-18(15)24)13-4-3-5-14(10-13)20(21,22)23/h3-5,7,9-11H,2H2,1H3,(H,26,27)(H4,24,25,28,29)
InChIKeyFFRJXVGQTXMWQA-UHFFFAOYSA-N
XLogP3.55
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10062289
N-ethyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 62201435
N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 143932961
6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine
CID 58513170
2-amino-5-ethyl-6-phenyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3400568
4-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 69406899
5-(3-aminophenyl)-N-ethylpyridin-2-amine
CID 82113494
6-[2-[[7-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 25061424
2-ethyl-N-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-amine
CID 22932703
N-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethanamine
CID 62757672
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454
2-ethyl-3-propyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-amine
CID 62226776

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 58513514) is 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CCNc1ccc(C#Cc2c(N)nc(N)nc2-c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FFRJXVGQTXMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6/c1-2-26-16-9-7-12(11-27-16)6-8-15-17(28-19(25)29-18(15)24)13-4-3-5-14(10-13)20(21,22)23/h3-5,7,9-11H,2H2,1H3,(H,26,27)(H4,24,25,28,29).
What are the key properties of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 398.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58513514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).