(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine

C32H42N6O2 — CID 145487034

IUPAC(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine
SMILESCC/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(C)ncnc1N.CC1CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C20H20N4O.C12H22N2O/c1-3-22-19(18-14(2)23-13-24-20(18)21)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16;1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h4-13H,3H2,1-2H3,(H2,21,23,24);5,7,11H,4,6,8-10H2,1-3H3/b22-19+;7-5+
InChIKeyKEWKXEVULDSLCX-JYEOKZCASA-N
MW542.73 g/mol
LogP5.38
Rot. Bonds8

About (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine

(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine (PubChem CID 145487034) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine
PubChem CID145487034
Molecular FormulaC32H42N6O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Name(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine
SMILESCC/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(C)ncnc1N.CC1CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C20H20N4O.C12H22N2O/c1-3-22-19(18-14(2)23-13-24-20(18)21)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16;1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h4-13H,3H2,1-2H3,(H2,21,23,24);5,7,11H,4,6,8-10H2,1-3H3/b22-19+;7-5+
InChIKeyKEWKXEVULDSLCX-JYEOKZCASA-N
XLogP5.38
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?
The IUPAC name of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine (CID 145487034) is (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine is CC/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(C)ncnc1N.CC1CCCN(C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?
The InChIKey is KEWKXEVULDSLCX-JYEOKZCASA-N. The full InChI is InChI=1S/C20H20N4O.C12H22N2O/c1-3-22-19(18-14(2)23-13-24-20(18)21)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16;1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h4-13H,3H2,1-2H3,(H2,21,23,24);5,7,11H,4,6,8-10H2,1-3H3/b22-19+;7-5+.
What are the key properties of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?
(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine has a molecular weight of 542.73 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 145487034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).