(E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal

C16H26BrN5O — CID 88947430

IUPAC(E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal
SMILESCCN(C)c1nc(NCCCN(C)C)nc(C)c1/C=C(/Br)C=O
InChIInChI=1S/C16H26BrN5O/c1-6-22(5)15-14(10-13(17)11-23)12(2)19-16(20-15)18-8-7-9-21(3)4/h10-11H,6-9H2,1-5H3,(H,18,19,20)/b13-10+
InChIKeyMZTKTZRCNJSUHJ-JLHYYAGUSA-N
MW384.32 g/mol
LogP2.54
Rot. Bonds9

About (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal

(E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal (PubChem CID 88947430) has the molecular formula C16H26BrN5O and a molecular weight of 384.32 g/mol. Its IUPAC name is (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal
PubChem CID88947430
Molecular FormulaC16H26BrN5O
Molecular Weight384.32 g/mol
Exact Mass383.13
IUPAC Name(E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal
SMILESCCN(C)c1nc(NCCCN(C)C)nc(C)c1/C=C(/Br)C=O
InChIInChI=1S/C16H26BrN5O/c1-6-22(5)15-14(10-13(17)11-23)12(2)19-16(20-15)18-8-7-9-21(3)4/h10-11H,6-9H2,1-5H3,(H,18,19,20)/b13-10+
InChIKeyMZTKTZRCNJSUHJ-JLHYYAGUSA-N
XLogP2.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal?
The IUPAC name of (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal (CID 88947430) is (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal?
The canonical SMILES for (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal is CCN(C)c1nc(NCCCN(C)C)nc(C)c1/C=C(/Br)C=O.
What is the InChIKey of (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal?
The InChIKey is MZTKTZRCNJSUHJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H26BrN5O/c1-6-22(5)15-14(10-13(17)11-23)12(2)19-16(20-15)18-8-7-9-21(3)4/h10-11H,6-9H2,1-5H3,(H,18,19,20)/b13-10+.
What are the key properties of (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal?
(E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal has a molecular weight of 384.32 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-[2-[3-(dimethylamino)propylamino]-4-[ethyl(methyl)amino]-6-methylpyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 88947430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).