N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide

C21H24BrN5O3 — CID 23909512

IUPACN-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cncc(Br)c3)C2C(=O)NCCN)c1
InChIInChI=1S/C21H24BrN5O3/c1-14-4-2-5-15(10-14)20(29)26-8-3-9-27(19(26)18(28)25-7-6-23)21(30)16-11-17(22)13-24-12-16/h2,4-5,10-13,19H,3,6-9,23H2,1H3,(H,25,28)
InChIKeyJXUVBHCFUDXSCP-UHFFFAOYSA-N
MW474.36 g/mol
LogP1.54
Rot. Bonds5

About N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide

N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide (PubChem CID 23909512) has the molecular formula C21H24BrN5O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
PubChem CID23909512
Molecular FormulaC21H24BrN5O3
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC NameN-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cncc(Br)c3)C2C(=O)NCCN)c1
InChIInChI=1S/C21H24BrN5O3/c1-14-4-2-5-15(10-14)20(29)26-8-3-9-27(19(26)18(28)25-7-6-23)21(30)16-11-17(22)13-24-12-16/h2,4-5,10-13,19H,3,6-9,23H2,1H3,(H,25,28)
InChIKeyJXUVBHCFUDXSCP-UHFFFAOYSA-N
XLogP1.54
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide (CID 23909512) is N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)c3cncc(Br)c3)C2C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The InChIKey is JXUVBHCFUDXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O3/c1-14-4-2-5-15(10-14)20(29)26-8-3-9-27(19(26)18(28)25-7-6-23)21(30)16-11-17(22)13-24-12-16/h2,4-5,10-13,19H,3,6-9,23H2,1H3,(H,25,28).
What are the key properties of N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23909512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).