6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine

C17H18F3N5 — CID 134125725

IUPAC6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)(C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N5/c1-4-12-11(14(21)25-15(22)24-12)7-8-16(2,3)13-6-5-10(9-23-13)17(18,19)20/h5-6,9H,4H2,1-3H3,(H4,21,22,24,25)
InChIKeyPAVGDUYUQPFNPJ-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.95
Rot. Bonds2

About 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 134125725) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID134125725
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)(C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N5/c1-4-12-11(14(21)25-15(22)24-12)7-8-16(2,3)13-6-5-10(9-23-13)17(18,19)20/h5-6,9H,4H2,1-3H3,(H4,21,22,24,25)
InChIKeyPAVGDUYUQPFNPJ-UHFFFAOYSA-N
XLogP2.95
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.95
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

6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 21467974
6-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10265764
6-methyl-5-(3-methyl-3-pyridin-2-ylbut-1-ynyl)pyrimidine-2,4-diamine
CID 134125729
6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine
CID 134104197
6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 134104024
6-ethyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10062289
3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile
CID 134123554
6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
CID 90898420
6-ethyl-5-[3-(1-pyridin-4-yltriazol-4-yl)prop-1-ynyl]pyrimidine-2,4-diamine;6-ethyl-5-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]prop-1-ynyl]pyrimidine-2,4-diamine;4-(4-prop-2-ynyltriazol-1-yl)pyridine;4-prop-2-ynyl-1-[4-(trifluoromethyl)phenyl]triazole;4-prop-2-ynyl-1-(3,4,5-trifluorophenyl)triazole
CID 158911438
2,5-ditert-butylpyridine;propane
CID 158805083
5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-amine
CID 114908388
N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide
CID 134099882

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine (CID 134125725) is 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CC(C)(C)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is PAVGDUYUQPFNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5/c1-4-12-11(14(21)25-15(22)24-12)7-8-16(2,3)13-6-5-10(9-23-13)17(18,19)20/h5-6,9H,4H2,1-3H3,(H4,21,22,24,25).
What are the key properties of 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 349.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134125725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).