N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine

C26H32N6O2 — CID 162526702

IUPACN-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
SMILESC=CC(=O)Nc1ccnc2ccc(-c3nccc(C=O)n3)cc12.CNC1CCC(N(C)C)CC1
InChIInChI=1S/C17H12N4O2.C9H20N2/c1-2-16(23)21-15-6-8-18-14-4-3-11(9-13(14)15)17-19-7-5-12(10-22)20-17;1-10-8-4-6-9(7-5-8)11(2)3/h2-10H,1H2,(H,18,21,23);8-10H,4-7H2,1-3H3
InChIKeyIJANKPLKHHZATR-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.71
Rot. Bonds6

About N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine

N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine (PubChem CID 162526702) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound NameN-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
PubChem CID162526702
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
SMILESC=CC(=O)Nc1ccnc2ccc(-c3nccc(C=O)n3)cc12.CNC1CCC(N(C)C)CC1
InChIInChI=1S/C17H12N4O2.C9H20N2/c1-2-16(23)21-15-6-8-18-14-4-3-11(9-13(14)15)17-19-7-5-12(10-22)20-17;1-10-8-4-6-9(7-5-8)11(2)3/h2-10H,1H2,(H,18,21,23);8-10H,4-7H2,1-3H3
InChIKeyIJANKPLKHHZATR-UHFFFAOYSA-N
XLogP3.71
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?
The IUPAC name of N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine (CID 162526702) is N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine.
What is the SMILES notation for N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?
The canonical SMILES for N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine is C=CC(=O)Nc1ccnc2ccc(-c3nccc(C=O)n3)cc12.CNC1CCC(N(C)C)CC1.
What is the InChIKey of N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?
The InChIKey is IJANKPLKHHZATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2.C9H20N2/c1-2-16(23)21-15-6-8-18-14-4-3-11(9-13(14)15)17-19-7-5-12(10-22)20-17;1-10-8-4-6-9(7-5-8)11(2)3/h2-10H,1H2,(H,18,21,23);8-10H,4-7H2,1-3H3.
What are the key properties of N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?
N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine has a molecular weight of 460.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-formylpyrimidin-2-yl)quinolin-4-yl]prop-2-enamide;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 162526702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).