(6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine

C33H31N5O4 — CID 172942737

IUPAC(6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine
SMILESCC#CCOc1cc(/C(=N/OC(C)C)c2ccccc2)ncn1.CC#CCOc1cc(C(=O)c2ccccc2)ncn1
InChIInChI=1S/C18H19N3O2.C15H12N2O2/c1-4-5-11-22-17-12-16(19-13-20-17)18(21-23-14(2)3)15-9-7-6-8-10-15;1-2-3-9-19-14-10-13(16-11-17-14)15(18)12-7-5-4-6-8-12/h6-10,12-14H,11H2,1-3H3;4-8,10-11H,9H2,1H3/b21-18+;
InChIKeyJKWQBTWLVJYMSB-GOSREXKOSA-N
MW561.64 g/mol
LogP5.17
Rot. Bonds10

About (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine

(6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine (PubChem CID 172942737) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine.

Molecular Properties

Compound Name(6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine
PubChem CID172942737
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Name(6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine
SMILESCC#CCOc1cc(/C(=N/OC(C)C)c2ccccc2)ncn1.CC#CCOc1cc(C(=O)c2ccccc2)ncn1
InChIInChI=1S/C18H19N3O2.C15H12N2O2/c1-4-5-11-22-17-12-16(19-13-20-17)18(21-23-14(2)3)15-9-7-6-8-10-15;1-2-3-9-19-14-10-13(16-11-17-14)15(18)12-7-5-4-6-8-12/h6-10,12-14H,11H2,1-3H3;4-8,10-11H,9H2,1H3/b21-18+;
InChIKeyJKWQBTWLVJYMSB-GOSREXKOSA-N
XLogP5.17
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine with MolForge

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Related Compounds

1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine
CID 59978349
2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol
CID 91243559
4-but-2-ynoxy-6-phenylpyrimidine
CID 22599792
N-benzyl-6-but-2-ynoxypyrimidin-4-amine
CID 22599789
[2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite
CID 22599700
(E)-1-(4-chlorophenyl)-1-phenyl-N-propan-2-yloxymethanimine
CID 177465643
(4-tert-butylphenyl)-(6-methoxypyrimidin-4-yl)methanone
CID 102949992
1-[6-(2-methylpropoxy)pyrimidin-4-yl]ethanone
CID 83878792
(6-methoxypyridazin-3-yl)-phenylmethanone
CID 10242336
methyl 4-[(6-phenylmethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167799
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
CID 11438364
4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine
CID 58701797

Frequently Asked Questions

What is the IUPAC name of (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine?
The IUPAC name of (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine (CID 172942737) is (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine.
What is the SMILES notation for (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine?
The canonical SMILES for (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine is CC#CCOc1cc(/C(=N/OC(C)C)c2ccccc2)ncn1.CC#CCOc1cc(C(=O)c2ccccc2)ncn1.
What is the InChIKey of (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine?
The InChIKey is JKWQBTWLVJYMSB-GOSREXKOSA-N. The full InChI is InChI=1S/C18H19N3O2.C15H12N2O2/c1-4-5-11-22-17-12-16(19-13-20-17)18(21-23-14(2)3)15-9-7-6-8-10-15;1-2-3-9-19-14-10-13(16-11-17-14)15(18)12-7-5-4-6-8-12/h6-10,12-14H,11H2,1-3H3;4-8,10-11H,9H2,1H3/b21-18+;.
What are the key properties of (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine?
(6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine has a molecular weight of 561.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine is sourced from PubChem (CID 172942737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).