4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C25H23N5O4 — CID 23494815

IUPAC4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C25H23N5O4/c1-33-19-13-14-21(34-2)20(15-19)28-24-23(30(31)32)25(27-16-26-24)29-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H2,26,27,28,29)
InChIKeyGUKPUEHFDGOMGF-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.35
Rot. Bonds9

About 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494815) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494815
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C25H23N5O4/c1-33-19-13-14-21(34-2)20(15-19)28-24-23(30(31)32)25(27-16-26-24)29-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H2,26,27,28,29)
InChIKeyGUKPUEHFDGOMGF-UHFFFAOYSA-N
XLogP5.35
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.35
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'}

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Related Compounds

4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
4-N-(2-chloro-5-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80791487
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23494815) is 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(OC)c(Nc2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GUKPUEHFDGOMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-33-19-13-14-21(34-2)20(15-19)28-24-23(30(31)32)25(27-16-26-24)29-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 457.49 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).