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

C23H29F3N4 — CID 171984803

IUPAC6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCNc1nc(C)c(C#CC(C)(C)c2ccc(C(F)(F)F)cc2)c(NCCC)n1
InChIInChI=1S/C23H29F3N4/c1-6-14-27-20-19(16(3)29-21(30-20)28-15-7-2)12-13-22(4,5)17-8-10-18(11-9-17)23(24,25)26/h8-11H,6-7,14-15H2,1-5H3,(H2,27,28,29,30)
InChIKeyOYZZAKQSPUTINL-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.78
Rot. Bonds7

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

6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine (PubChem CID 171984803) has the molecular formula C23H29F3N4 and a molecular weight of 418.51 g/mol. Its IUPAC name is 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
PubChem CID171984803
Molecular FormulaC23H29F3N4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCNc1nc(C)c(C#CC(C)(C)c2ccc(C(F)(F)F)cc2)c(NCCC)n1
InChIInChI=1S/C23H29F3N4/c1-6-14-27-20-19(16(3)29-21(30-20)28-15-7-2)12-13-22(4,5)17-8-10-18(11-9-17)23(24,25)26/h8-11H,6-7,14-15H2,1-5H3,(H2,27,28,29,30)
InChIKeyOYZZAKQSPUTINL-UHFFFAOYSA-N
XLogP5.78
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.78
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]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine (CID 171984803) is 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine is CCCNc1nc(C)c(C#CC(C)(C)c2ccc(C(F)(F)F)cc2)c(NCCC)n1.
What is the InChIKey of 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The InChIKey is OYZZAKQSPUTINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4/c1-6-14-27-20-19(16(3)29-21(30-20)28-15-7-2)12-13-22(4,5)17-8-10-18(11-9-17)23(24,25)26/h8-11H,6-7,14-15H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine has a molecular weight of 418.51 g/mol, XLogP of 5.78, 7 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]-2-N,4-N-dipropylpyrimidine-2,4-diamine is sourced from PubChem (CID 171984803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).