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

C17H17F3N4 — CID 21467974

IUPAC6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1C#CC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4/c1-10-13(14(21)24-15(22)23-10)8-9-16(2,3)11-4-6-12(7-5-11)17(18,19)20/h4-7H,1-3H3,(H4,21,22,23,24)
InChIKeyLXKBRAHRVBMUCZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.30
Rot. Bonds1

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

6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 21467974) has the molecular formula C17H17F3N4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID21467974
Molecular FormulaC17H17F3N4
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1C#CC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4/c1-10-13(14(21)24-15(22)23-10)8-9-16(2,3)11-4-6-12(7-5-11)17(18,19)20/h4-7H,1-3H3,(H4,21,22,23,24)
InChIKeyLXKBRAHRVBMUCZ-UHFFFAOYSA-N
XLogP3.30
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine (CID 21467974) is 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1C#CC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is LXKBRAHRVBMUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4/c1-10-13(14(21)24-15(22)23-10)8-9-16(2,3)11-4-6-12(7-5-11)17(18,19)20/h4-7H,1-3H3,(H4,21,22,23,24).
What are the key properties of 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 334.35 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 21467974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).