N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine

C16H12BrN5O3 — CID 133385249

IUPACN-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(Nc2cccc(Oc3ncc(Br)cn3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrN5O3/c1-10-5-15(18-9-14(10)22(23)24)21-12-3-2-4-13(6-12)25-16-19-7-11(17)8-20-16/h2-9H,1H3,(H,18,21)
InChIKeyDAPXHOLIMQGQEN-UHFFFAOYSA-N
MW402.21 g/mol
LogP4.39
Rot. Bonds5

About N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine

N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133385249) has the molecular formula C16H12BrN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133385249
Molecular FormulaC16H12BrN5O3
Molecular Weight402.21 g/mol
Exact Mass401.01
IUPAC NameN-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(Nc2cccc(Oc3ncc(Br)cn3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrN5O3/c1-10-5-15(18-9-14(10)22(23)24)21-12-3-2-4-13(6-12)25-16-19-7-11(17)8-20-16/h2-9H,1H3,(H,18,21)
InChIKeyDAPXHOLIMQGQEN-UHFFFAOYSA-N
XLogP4.39
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine (CID 133385249) is N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(Nc2cccc(Oc3ncc(Br)cn3)c2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is DAPXHOLIMQGQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O3/c1-10-5-15(18-9-14(10)22(23)24)21-12-3-2-4-13(6-12)25-16-19-7-11(17)8-20-16/h2-9H,1H3,(H,18,21).
What are the key properties of N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine?
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 402.21 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133385249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).