2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol

C24H19BrN4O5 — CID 3694937

IUPAC2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol
SMILESCc1nc(N)nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)c1Oc1ccccc1Br
InChIInChI=1S/C24H19BrN4O5/c1-14-23(34-21-5-3-2-4-19(21)25)22(28-24(26)27-14)18-11-10-17(12-20(18)30)33-13-15-6-8-16(9-7-15)29(31)32/h2-12,30H,13H2,1H3,(H2,26,27,28)
InChIKeyOYDWLORLRAQJOF-UHFFFAOYSA-N
MW523.34 g/mol
LogP5.78
Rot. Bonds7

About 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol

2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol (PubChem CID 3694937) has the molecular formula C24H19BrN4O5 and a molecular weight of 523.34 g/mol. Its IUPAC name is 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol
PubChem CID3694937
Molecular FormulaC24H19BrN4O5
Molecular Weight523.34 g/mol
Exact Mass522.05
IUPAC Name2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol
SMILESCc1nc(N)nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)c1Oc1ccccc1Br
InChIInChI=1S/C24H19BrN4O5/c1-14-23(34-21-5-3-2-4-19(21)25)22(28-24(26)27-14)18-11-10-17(12-20(18)30)33-13-15-6-8-16(9-7-15)29(31)32/h2-12,30H,13H2,1H3,(H2,26,27,28)
InChIKeyOYDWLORLRAQJOF-UHFFFAOYSA-N
XLogP5.78
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
CID 665769
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol
CID 2009660
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 66759309
6-(2-bromophenoxy)-4-nitropyridin-2-amine
CID 114071337
ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
CID 66758581
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol?
The IUPAC name of 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol (CID 3694937) is 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol.
What is the SMILES notation for 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol?
The canonical SMILES for 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol is Cc1nc(N)nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)c1Oc1ccccc1Br.
What is the InChIKey of 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol?
The InChIKey is OYDWLORLRAQJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O5/c1-14-23(34-21-5-3-2-4-19(21)25)22(28-24(26)27-14)18-11-10-17(12-20(18)30)33-13-15-6-8-16(9-7-15)29(31)32/h2-12,30H,13H2,1H3,(H2,26,27,28).
What are the key properties of 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol?
2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol has a molecular weight of 523.34 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol is sourced from PubChem (CID 3694937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).