(2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine

C23H32FN3 — CID 156544884

IUPAC(2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine
SMILESC=CC(=C\N1CC=C(CN(C)C(/C=C\C=C\F)=C/C)N=C1C)/C(C)=C/CC
InChIInChI=1S/C23H32FN3/c1-7-12-19(4)21(8-2)17-27-16-14-22(25-20(27)5)18-26(6)23(9-3)13-10-11-15-24/h8-15,17H,2,7,16,18H2,1,3-6H3/b13-10-,15-11+,19-12+,21-17+,23-9+
InChIKeyOGTPXEWTSNXZHH-JGVNTLIUSA-N
MW369.53 g/mol
LogP5.91
Rot. Bonds9

About (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine

(2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine (PubChem CID 156544884) has the molecular formula C23H32FN3 and a molecular weight of 369.53 g/mol. Its IUPAC name is (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine
PubChem CID156544884
Molecular FormulaC23H32FN3
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC Name(2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine
SMILESC=CC(=C\N1CC=C(CN(C)C(/C=C\C=C\F)=C/C)N=C1C)/C(C)=C/CC
InChIInChI=1S/C23H32FN3/c1-7-12-19(4)21(8-2)17-27-16-14-22(25-20(27)5)18-26(6)23(9-3)13-10-11-15-24/h8-15,17H,2,7,16,18H2,1,3-6H3/b13-10-,15-11+,19-12+,21-17+,23-9+
InChIKeyOGTPXEWTSNXZHH-JGVNTLIUSA-N
XLogP5.91
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine (CID 156544884) is (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine is C=CC(=C\N1CC=C(CN(C)C(/C=C\C=C\F)=C/C)N=C1C)/C(C)=C/CC.
What is the InChIKey of (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine?
The InChIKey is OGTPXEWTSNXZHH-JGVNTLIUSA-N. The full InChI is InChI=1S/C23H32FN3/c1-7-12-19(4)21(8-2)17-27-16-14-22(25-20(27)5)18-26(6)23(9-3)13-10-11-15-24/h8-15,17H,2,7,16,18H2,1,3-6H3/b13-10-,15-11+,19-12+,21-17+,23-9+.
What are the key properties of (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine?
(2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine has a molecular weight of 369.53 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 156544884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).