(Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine

C16H21N3 — CID 134316347

IUPAC(Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine
SMILESC/C=C\C(=N/C)C1=NC(c2ccccc2)NC(C)C1
InChIInChI=1S/C16H21N3/c1-4-8-14(17-3)15-11-12(2)18-16(19-15)13-9-6-5-7-10-13/h4-10,12,16,18H,11H2,1-3H3/b8-4-,17-14+
InChIKeyQIRXPELBXNYOBK-ZCCRCURRSA-N
MW255.37 g/mol
LogP3.15
Rot. Bonds3

About (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine

(Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine (PubChem CID 134316347) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine
PubChem CID134316347
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name(Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine
SMILESC/C=C\C(=N/C)C1=NC(c2ccccc2)NC(C)C1
InChIInChI=1S/C16H21N3/c1-4-8-14(17-3)15-11-12(2)18-16(19-15)13-9-6-5-7-10-13/h4-10,12,16,18H,11H2,1-3H3/b8-4-,17-14+
InChIKeyQIRXPELBXNYOBK-ZCCRCURRSA-N
XLogP3.15
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine?
The IUPAC name of (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine (CID 134316347) is (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine is C/C=C\C(=N/C)C1=NC(c2ccccc2)NC(C)C1.
What is the InChIKey of (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine?
The InChIKey is QIRXPELBXNYOBK-ZCCRCURRSA-N. The full InChI is InChI=1S/C16H21N3/c1-4-8-14(17-3)15-11-12(2)18-16(19-15)13-9-6-5-7-10-13/h4-10,12,16,18H,11H2,1-3H3/b8-4-,17-14+.
What are the key properties of (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine?
(Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine has a molecular weight of 255.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-1-(6-methyl-2-phenyl-1,2,5,6-tetrahydropyrimidin-4-yl)but-2-en-1-imine is sourced from PubChem (CID 134316347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).