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

C21H35N5 — CID 88907872

IUPAC(Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine
SMILESC/C=N\N1C(N2CCN(C)CC2)=NC=C(/C(C)=C/C=C\[C@H](C)CC)C1C
InChIInChI=1S/C21H35N5/c1-7-17(3)10-9-11-18(4)20-16-22-21(26(19(20)5)23-8-2)25-14-12-24(6)13-15-25/h8-11,16-17,19H,7,12-15H2,1-6H3/b10-9-,18-11+,23-8-/t17-,19?/m1/s1
InChIKeyMOOHKLPUKKYPJP-RHJUKTDNSA-N
MW357.55 g/mol
LogP3.73
Rot. Bonds5

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

(Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine (PubChem CID 88907872) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine.

Molecular Properties

Compound Name(Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine
PubChem CID88907872
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name(Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine
SMILESC/C=N\N1C(N2CCN(C)CC2)=NC=C(/C(C)=C/C=C\[C@H](C)CC)C1C
InChIInChI=1S/C21H35N5/c1-7-17(3)10-9-11-18(4)20-16-22-21(26(19(20)5)23-8-2)25-14-12-24(6)13-15-25/h8-11,16-17,19H,7,12-15H2,1-6H3/b10-9-,18-11+,23-8-/t17-,19?/m1/s1
InChIKeyMOOHKLPUKKYPJP-RHJUKTDNSA-N
XLogP3.73
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
The IUPAC name of (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine (CID 88907872) is (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine.
What is the SMILES notation for (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
The canonical SMILES for (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine is C/C=N\N1C(N2CCN(C)CC2)=NC=C(/C(C)=C/C=C\[C@H](C)CC)C1C.
What is the InChIKey of (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
The InChIKey is MOOHKLPUKKYPJP-RHJUKTDNSA-N. The full InChI is InChI=1S/C21H35N5/c1-7-17(3)10-9-11-18(4)20-16-22-21(26(19(20)5)23-8-2)25-14-12-24(6)13-15-25/h8-11,16-17,19H,7,12-15H2,1-6H3/b10-9-,18-11+,23-8-/t17-,19?/m1/s1.
What are the key properties of (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine?
(Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine has a molecular weight of 357.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-(4-methylpiperazin-1-yl)-4H-pyrimidin-3-yl]ethanimine is sourced from PubChem (CID 88907872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).