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

C23H31F3N4 — CID 56695540

IUPAC6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCNc1nc(C)c(/C=C/C(C)(C)c2ccc(C(F)(F)F)cc2)c(NCCC)n1
InChIInChI=1S/C23H31F3N4/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/h8-13H,6-7,14-15H2,1-5H3,(H2,27,28,29,30)/b13-12+
InChIKeyFANSPLGUMRZFAY-OUKQBFOZSA-N
MW420.52 g/mol
LogP6.44
Rot. Bonds9

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

6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine (PubChem CID 56695540) has the molecular formula C23H31F3N4 and a molecular weight of 420.52 g/mol. Its IUPAC name is 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
PubChem CID56695540
Molecular FormulaC23H31F3N4
Molecular Weight420.52 g/mol
Exact Mass420.25
IUPAC Name6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCNc1nc(C)c(/C=C/C(C)(C)c2ccc(C(F)(F)F)cc2)c(NCCC)n1
InChIInChI=1S/C23H31F3N4/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/h8-13H,6-7,14-15H2,1-5H3,(H2,27,28,29,30)/b13-12+
InChIKeyFANSPLGUMRZFAY-OUKQBFOZSA-N
XLogP6.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine (CID 56695540) is 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine is CCCNc1nc(C)c(/C=C/C(C)(C)c2ccc(C(F)(F)F)cc2)c(NCCC)n1.
What is the InChIKey of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The InChIKey is FANSPLGUMRZFAY-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H31F3N4/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/h8-13H,6-7,14-15H2,1-5H3,(H2,27,28,29,30)/b13-12+.
What are the key properties of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine?
6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine has a molecular weight of 420.52 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine is sourced from PubChem (CID 56695540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).