N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide

C15H18N6O4 — CID 23487598

IUPACN'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESCC(C)Nc1ncnc(NNC(=O)COc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O4/c1-10(2)18-14-13(21(23)24)15(17-9-16-14)20-19-12(22)8-25-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,19,22)(H2,16,17,18,20)
InChIKeyAGXKQAKWJYKEKJ-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.73
Rot. Bonds8

About N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide

N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide (PubChem CID 23487598) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide.

Molecular Properties

Compound NameN'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
PubChem CID23487598
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC NameN'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESCC(C)Nc1ncnc(NNC(=O)COc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O4/c1-10(2)18-14-13(21(23)24)15(17-9-16-14)20-19-12(22)8-25-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,19,22)(H2,16,17,18,20)
InChIKeyAGXKQAKWJYKEKJ-UHFFFAOYSA-N
XLogP1.73
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
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

N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23486595
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23482730
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537139
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537149
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344
N'-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)-2-phenoxyacetohydrazide
CID 22537114
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159

Frequently Asked Questions

What is the IUPAC name of N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
The IUPAC name of N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide (CID 23487598) is N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide.
What is the SMILES notation for N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
The canonical SMILES for N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide is CC(C)Nc1ncnc(NNC(=O)COc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
The InChIKey is AGXKQAKWJYKEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-10(2)18-14-13(21(23)24)15(17-9-16-14)20-19-12(22)8-25-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,19,22)(H2,16,17,18,20).
What are the key properties of N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide has a molecular weight of 346.35 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide is sourced from PubChem (CID 23487598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).