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

C23H24F3N5 — CID 1214887

IUPAC6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCc2ccccn2)nc(N)c1/C=C/C(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N5/c1-15-19(20(27)31-21(30-15)29-14-18-6-4-5-13-28-18)11-12-22(2,3)16-7-9-17(10-8-16)23(24,25)26/h4-13H,14H2,1-3H3,(H3,27,29,30,31)/b12-11+
InChIKeyDIEPDKOVWALKHY-VAWYXSNFSA-N
MW427.47 g/mol
LogP5.38
Rot. Bonds6

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

6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 1214887) has the molecular formula C23H24F3N5 and a molecular weight of 427.47 g/mol. Its IUPAC name is 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID1214887
Molecular FormulaC23H24F3N5
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCc2ccccn2)nc(N)c1/C=C/C(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N5/c1-15-19(20(27)31-21(30-15)29-14-18-6-4-5-13-28-18)11-12-22(2,3)16-7-9-17(10-8-16)23(24,25)26/h4-13H,14H2,1-3H3,(H3,27,29,30,31)/b12-11+
InChIKeyDIEPDKOVWALKHY-VAWYXSNFSA-N
XLogP5.38
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-5-[(Z)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine
CID 67725562
5-iodo-6-methyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 171984806
6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
CID 56695540
5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
CID 1214841
N-[4-(ethylamino)-6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidin-2-yl]-2-methylpropanamide
CID 134104191
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43195718
N-methyl-2-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 62789836
6-methoxy-2-N-(pyridin-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80777487
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
N-ethyl-2-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 62790871
2-N-(pyridin-2-ylmethyl)pyrimidine-2,5-diamine
CID 61146429
6-methyl-2-N-(pyridin-2-ylmethyl)pyridine-2,3-diamine
CID 81132178

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (CID 1214887) is 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is Cc1nc(NCc2ccccn2)nc(N)c1/C=C/C(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is DIEPDKOVWALKHY-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H24F3N5/c1-15-19(20(27)31-21(30-15)29-14-18-6-4-5-13-28-18)11-12-22(2,3)16-7-9-17(10-8-16)23(24,25)26/h4-13H,14H2,1-3H3,(H3,27,29,30,31)/b12-11+.
What are the key properties of 6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 427.47 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 1214887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).