2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide

C21H25BrN6O — CID 15068554

IUPAC2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccc(NC(=O)CBr)cc2)c1
InChIInChI=1S/C21H25BrN6O/c1-21(2)27-19(23)26-20(24)28(21)17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)25-18(29)13-22/h3-5,8-12H,6-7,13H2,1-2H3,(H,25,29)(H4,23,24,26,27)
InChIKeyBVGCPBHKSPQMCQ-UHFFFAOYSA-N
MW457.38 g/mol
LogP2.99
Rot. Bonds6

About 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide

2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide (PubChem CID 15068554) has the molecular formula C21H25BrN6O and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide
PubChem CID15068554
Molecular FormulaC21H25BrN6O
Molecular Weight457.38 g/mol
Exact Mass456.13
IUPAC Name2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccc(NC(=O)CBr)cc2)c1
InChIInChI=1S/C21H25BrN6O/c1-21(2)27-19(23)26-20(24)28(21)17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)25-18(29)13-22/h3-5,8-12H,6-7,13H2,1-2H3,(H,25,29)(H4,23,24,26,27)
InChIKeyBVGCPBHKSPQMCQ-UHFFFAOYSA-N
XLogP2.99
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
CID 169374580
2-bromo-N-[4-(hydroxymethyl)phenyl]acetamide
CID 23625045
3-bromo-N-[4-(2-phenylethyl)phenyl]propanamide
CID 71583388
2-bromo-N-[4-(carbamoylamino)phenyl]acetamide
CID 63680454
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
2-bromo-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 63681198
N-[3-[(2-bromoacetyl)amino]phenyl]-2-phenylacetamide
CID 46736705
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate
CID 54224709
2-cyano-N-[4-(2-phenylethyl)phenyl]acetamide;ethane
CID 145019649
3-[3-[4-[2-(diethylamino)ethyl]anilino]-3-oxopropyl]-N-methylbenzamide
CID 119048341
N-[4-[3-(3-aminophenyl)propanoylamino]phenyl]-2-methylbenzamide
CID 54795617

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide?
The IUPAC name of 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide (CID 15068554) is 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide is CC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccc(NC(=O)CBr)cc2)c1.
What is the InChIKey of 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide?
The InChIKey is BVGCPBHKSPQMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O/c1-21(2)27-19(23)26-20(24)28(21)17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)25-18(29)13-22/h3-5,8-12H,6-7,13H2,1-2H3,(H,25,29)(H4,23,24,26,27).
What are the key properties of 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide?
2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide has a molecular weight of 457.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]phenyl]acetamide is sourced from PubChem (CID 15068554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).