5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine

C28H21N5O4 — CID 22538995

IUPAC5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H21N5O4/c34-33(35)26-27(31-20-11-15-24(16-12-20)36-22-7-3-1-4-8-22)29-19-30-28(26)32-21-13-17-25(18-14-21)37-23-9-5-2-6-10-23/h1-19H,(H2,29,30,31,32)
InChIKeyFHFBJDPVEKRFIB-UHFFFAOYSA-N
MW491.51 g/mol
LogP7.46
Rot. Bonds9

About 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine

5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 22538995) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID22538995
Molecular FormulaC28H21N5O4
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H21N5O4/c34-33(35)26-27(31-20-11-15-24(16-12-20)36-22-7-3-1-4-8-22)29-19-30-28(26)32-21-13-17-25(18-14-21)37-23-9-5-2-6-10-23/h1-19H,(H2,29,30,31,32)
InChIKeyFHFBJDPVEKRFIB-UHFFFAOYSA-N
XLogP7.46
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 57.46
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'}

Analyze 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine 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

5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22531383
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine (CID 22538995) is 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is FHFBJDPVEKRFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4/c34-33(35)26-27(31-20-11-15-24(16-12-20)36-22-7-3-1-4-8-22)29-19-30-28(26)32-21-13-17-25(18-14-21)37-23-9-5-2-6-10-23/h1-19H,(H2,29,30,31,32).
What are the key properties of 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine?
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 491.51 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).