4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

C24H21N5O3 — CID 22533392

IUPAC4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O3/c1-32-20-14-12-19(13-15-20)27-23-22(29(30)31)24(26-16-25-23)28-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,21H,1H3,(H2,25,26,27,28)
InChIKeyUKXFBINUIPTIAD-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.34
Rot. Bonds8

About 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22533392) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22533392
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O3/c1-32-20-14-12-19(13-15-20)27-23-22(29(30)31)24(26-16-25-23)28-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,21H,1H3,(H2,25,26,27,28)
InChIKeyUKXFBINUIPTIAD-UHFFFAOYSA-N
XLogP5.34
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.34
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

4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494815
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482022
4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529060
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 22533392) is 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is UKXFBINUIPTIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-32-20-14-12-19(13-15-20)27-23-22(29(30)31)24(26-16-25-23)28-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,21H,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 427.46 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22533392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).