6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine

C18H16BrN5O3 — CID 23480397

IUPAC6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(Nc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H16BrN5O3/c1-11-7-8-15(27-2)14(9-11)23-18-16(24(25)26)17(20-10-21-18)22-13-6-4-3-5-12(13)19/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyGESVNZKZDWJSNH-UHFFFAOYSA-N
MW430.26 g/mol
LogP4.95
Rot. Bonds6

About 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23480397) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23480397
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Name6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(Nc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H16BrN5O3/c1-11-7-8-15(27-2)14(9-11)23-18-16(24(25)26)17(20-10-21-18)22-13-6-4-3-5-12(13)19/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyGESVNZKZDWJSNH-UHFFFAOYSA-N
XLogP4.95
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.95
H-Bond Donors ≤ 52
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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Related Compounds

6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485710
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,6-diamine
CID 112866380
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23480317
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23480397) is 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(C)cc1Nc1ncnc(Nc2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GESVNZKZDWJSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c1-11-7-8-15(27-2)14(9-11)23-18-16(24(25)26)17(20-10-21-18)22-13-6-4-3-5-12(13)19/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 430.26 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).