5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine

C18H17N7O4 — CID 23489914

IUPAC5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(NNc2ncnc(NCCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N7O4/c26-24(27)15-8-6-14(7-9-15)22-23-18-16(25(28)29)17(20-12-21-18)19-11-10-13-4-2-1-3-5-13/h1-9,12,22H,10-11H2,(H2,19,20,21,23)
InChIKeyDQJMBFRSHJVZAT-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.39
Rot. Bonds9

About 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine

5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine (PubChem CID 23489914) has the molecular formula C18H17N7O4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
PubChem CID23489914
Molecular FormulaC18H17N7O4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(NNc2ncnc(NCCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N7O4/c26-24(27)15-8-6-14(7-9-15)22-23-18-16(25(28)29)17(20-12-21-18)19-11-10-13-4-2-1-3-5-13/h1-9,12,22H,10-11H2,(H2,19,20,21,23)
InChIKeyDQJMBFRSHJVZAT-UHFFFAOYSA-N
XLogP3.39
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490010
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
N-cyclopentyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526883
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]furan-2-carbohydrazide
CID 22526845

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine (CID 23489914) is 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine is O=[N+]([O-])c1ccc(NNc2ncnc(NCCc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine?
The InChIKey is DQJMBFRSHJVZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4/c26-24(27)15-8-6-14(7-9-15)22-23-18-16(25(28)29)17(20-12-21-18)19-11-10-13-4-2-1-3-5-13/h1-9,12,22H,10-11H2,(H2,19,20,21,23).
What are the key properties of 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine?
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine has a molecular weight of 395.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine is sourced from PubChem (CID 23489914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).