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

C18H25N5 — CID 88907874

IUPAC(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine
SMILESC#C/C=C\C=C(/C)C1=CN=C(N2CCNCC2)N(/N=C\C)C1C
InChIInChI=1S/C18H25N5/c1-5-7-8-9-15(3)17-14-20-18(22-12-10-19-11-13-22)23(16(17)4)21-6-2/h1,6-9,14,16,19H,10-13H2,2-4H3/b8-7-,15-9+,21-6-
InChIKeyADXBUBXBICNVPV-GAKNFFJESA-N
MW311.43 g/mol
LogP1.98
Rot. Bonds3

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

(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine (PubChem CID 88907874) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-piperazin-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-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine
PubChem CID88907874
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine
SMILESC#C/C=C\C=C(/C)C1=CN=C(N2CCNCC2)N(/N=C\C)C1C
InChIInChI=1S/C18H25N5/c1-5-7-8-9-15(3)17-14-20-18(22-12-10-19-11-13-22)23(16(17)4)21-6-2/h1,6-9,14,16,19H,10-13H2,2-4H3/b8-7-,15-9+,21-6-
InChIKeyADXBUBXBICNVPV-GAKNFFJESA-N
XLogP1.98
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
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-piperazin-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-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine (CID 88907874) is (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-piperazin-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-piperazin-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-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine is C#C/C=C\C=C(/C)C1=CN=C(N2CCNCC2)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-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine?
The InChIKey is ADXBUBXBICNVPV-GAKNFFJESA-N. The full InChI is InChI=1S/C18H25N5/c1-5-7-8-9-15(3)17-14-20-18(22-12-10-19-11-13-22)23(16(17)4)21-6-2/h1,6-9,14,16,19H,10-13H2,2-4H3/b8-7-,15-9+,21-6-.
What are the key properties of (Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine?
(Z)-N-[5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4-methyl-2-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine has a molecular weight of 311.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 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-piperazin-1-yl-4H-pyrimidin-3-yl]ethanimine is sourced from PubChem (CID 88907874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).