5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine

C22H17N5O3 — CID 22531876

IUPAC5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ncnc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N5O3/c28-27(29)20-21(25-16-7-3-1-4-8-16)23-15-24-22(20)26-17-11-13-19(14-12-17)30-18-9-5-2-6-10-18/h1-15H,(H2,23,24,25,26)
InChIKeyALJKEWNQDHVAKI-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.66
Rot. Bonds7

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

5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine (PubChem CID 22531876) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
PubChem CID22531876
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ncnc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N5O3/c28-27(29)20-21(25-16-7-3-1-4-8-16)23-15-24-22(20)26-17-11-13-19(14-12-17)30-18-9-5-2-6-10-18/h1-15H,(H2,23,24,25,26)
InChIKeyALJKEWNQDHVAKI-UHFFFAOYSA-N
XLogP5.66
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.66
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

5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
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-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
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
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine (CID 22531876) is 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccccc2)ncnc1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine?
The InChIKey is ALJKEWNQDHVAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-27(29)20-21(25-16-7-3-1-4-8-16)23-15-24-22(20)26-17-11-13-19(14-12-17)30-18-9-5-2-6-10-18/h1-15H,(H2,23,24,25,26).
What are the key properties of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine?
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine has a molecular weight of 399.41 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 22531876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).