N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide

C20H17BrN6O2 — CID 169398120

IUPACN-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide
SMILESN#Cc1c(N)nc(N)nc1-c1cc(Br)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C20H17BrN6O2/c21-13-6-7-16(29-11-17(28)25-10-12-4-2-1-3-5-12)14(8-13)18-15(9-22)19(23)27-20(24)26-18/h1-8H,10-11H2,(H,25,28)(H4,23,24,26,27)
InChIKeyGHOVDDKBZQHEDV-UHFFFAOYSA-N
MW453.30 g/mol
LogP2.64
Rot. Bonds6

About N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide

N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide (PubChem CID 169398120) has the molecular formula C20H17BrN6O2 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide
PubChem CID169398120
Molecular FormulaC20H17BrN6O2
Molecular Weight453.30 g/mol
Exact Mass452.06
IUPAC NameN-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide
SMILESN#Cc1c(N)nc(N)nc1-c1cc(Br)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C20H17BrN6O2/c21-13-6-7-16(29-11-17(28)25-10-12-4-2-1-3-5-12)14(8-13)18-15(9-22)19(23)27-20(24)26-18/h1-8H,10-11H2,(H,25,28)(H4,23,24,26,27)
InChIKeyGHOVDDKBZQHEDV-UHFFFAOYSA-N
XLogP2.64
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397511
2-(2-amino-4-bromophenoxy)-N-benzylacetamide
CID 65429040
2,4-diamino-6-[5-bromo-2-(2-methylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397375
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2-(5-amino-2-bromophenoxy)-N-benzylacetamide
CID 103009111
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
N-benzyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80712025
2-[2-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-benzylacetamide
CID 28857665
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide (CID 169398120) is N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide is N#Cc1c(N)nc(N)nc1-c1cc(Br)ccc1OCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide?
The InChIKey is GHOVDDKBZQHEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O2/c21-13-6-7-16(29-11-17(28)25-10-12-4-2-1-3-5-12)14(8-13)18-15(9-22)19(23)27-20(24)26-18/h1-8H,10-11H2,(H,25,28)(H4,23,24,26,27).
What are the key properties of N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide?
N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide has a molecular weight of 453.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide is sourced from PubChem (CID 169398120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).