2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide

C21H24BrFN6O3 — CID 23988623

IUPAC2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide
SMILESNCCNC(=O)C1N(C(=O)Nc2cccc(F)c2)CCCN1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H24BrFN6O3/c22-14-4-1-6-16(12-14)26-20(31)28-10-3-11-29(19(28)18(30)25-9-8-24)21(32)27-17-7-2-5-15(23)13-17/h1-2,4-7,12-13,19H,3,8-11,24H2,(H,25,30)(H,26,31)(H,27,32)
InChIKeyQNCOENLZAHGPNR-UHFFFAOYSA-N
MW507.36 g/mol
LogP2.76
Rot. Bonds5

About 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide

2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide (PubChem CID 23988623) has the molecular formula C21H24BrFN6O3 and a molecular weight of 507.36 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide
PubChem CID23988623
Molecular FormulaC21H24BrFN6O3
Molecular Weight507.36 g/mol
Exact Mass506.11
IUPAC Name2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide
SMILESNCCNC(=O)C1N(C(=O)Nc2cccc(F)c2)CCCN1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H24BrFN6O3/c22-14-4-1-6-16(12-14)26-20(31)28-10-3-11-29(19(28)18(30)25-9-8-24)21(32)27-17-7-2-5-15(23)13-17/h1-2,4-7,12-13,19H,3,8-11,24H2,(H,25,30)(H,26,31)(H,27,32)
InChIKeyQNCOENLZAHGPNR-UHFFFAOYSA-N
XLogP2.76
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
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2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
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CID 23764422
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CID 108529598
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CID 1443127
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23881275
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide?
The IUPAC name of 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide (CID 23988623) is 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide.
What is the SMILES notation for 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide?
The canonical SMILES for 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide is NCCNC(=O)C1N(C(=O)Nc2cccc(F)c2)CCCN1C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide?
The InChIKey is QNCOENLZAHGPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN6O3/c22-14-4-1-6-16(12-14)26-20(31)28-10-3-11-29(19(28)18(30)25-9-8-24)21(32)27-17-7-2-5-15(23)13-17/h1-2,4-7,12-13,19H,3,8-11,24H2,(H,25,30)(H,26,31)(H,27,32).
What are the key properties of 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide?
2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide has a molecular weight of 507.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide is sourced from PubChem (CID 23988623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).