(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine

C19H27N5 — CID 88907752

IUPAC(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine
SMILESC#C/C=C\C=C(/C)C1=CN=C(N2CCN(C)CC2)N(/N=C\C)C1C
InChIInChI=1S/C19H27N5/c1-6-8-9-10-16(3)18-15-20-19(24(17(18)4)21-7-2)23-13-11-22(5)12-14-23/h1,7-10,15,17H,11-14H2,2-5H3/b9-8-,16-10+,21-7-
InChIKeyLQSSFYKUIVCDHK-XVLPLURPSA-N
MW325.46 g/mol
LogP2.32
Rot. Bonds3

About (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine

(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine (PubChem CID 88907752) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine.

Molecular Properties

Compound Name(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine
PubChem CID88907752
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine
SMILESC#C/C=C\C=C(/C)C1=CN=C(N2CCN(C)CC2)N(/N=C\C)C1C
InChIInChI=1S/C19H27N5/c1-6-8-9-10-16(3)18-15-20-19(24(17(18)4)21-7-2)23-13-11-22(5)12-14-23/h1,7-10,15,17H,11-14H2,2-5H3/b9-8-,16-10+,21-7-
InChIKeyLQSSFYKUIVCDHK-XVLPLURPSA-N
XLogP2.32
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
The IUPAC name of (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine (CID 88907752) is (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine.
What is the SMILES notation for (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
The canonical SMILES for (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine is C#C/C=C\C=C(/C)C1=CN=C(N2CCN(C)CC2)N(/N=C\C)C1C.
What is the InChIKey of (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
The InChIKey is LQSSFYKUIVCDHK-XVLPLURPSA-N. The full InChI is InChI=1S/C19H27N5/c1-6-8-9-10-16(3)18-15-20-19(24(17(18)4)21-7-2)23-13-11-22(5)12-14-23/h1,7-10,15,17H,11-14H2,2-5H3/b9-8-,16-10+,21-7-.
What are the key properties of (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine has a molecular weight of 325.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine is sourced from PubChem (CID 88907752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).