6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C16H12BrN5O3 — CID 23481425

IUPAC6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2cccnc2)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN5O3/c17-12-3-5-13(6-4-12)25-16-14(22(23)24)15(20-10-21-16)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H,19,20,21)
InChIKeyXTXPBCPFIQNUHN-UHFFFAOYSA-N
MW402.21 g/mol
LogP3.95
Rot. Bonds6

About 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 23481425) has the molecular formula C16H12BrN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID23481425
Molecular FormulaC16H12BrN5O3
Molecular Weight402.21 g/mol
Exact Mass401.01
IUPAC Name6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2cccnc2)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN5O3/c17-12-3-5-13(6-4-12)25-16-14(22(23)24)15(20-10-21-16)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H,19,20,21)
InChIKeyXTXPBCPFIQNUHN-UHFFFAOYSA-N
XLogP3.95
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 53.95
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'}

Analyze 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542905
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481270
6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23488053
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481243
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23478866
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 23481425) is 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCc2cccnc2)ncnc1Oc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is XTXPBCPFIQNUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O3/c17-12-3-5-13(6-4-12)25-16-14(22(23)24)15(20-10-21-16)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H,19,20,21).
What are the key properties of 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 402.21 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 23481425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).