N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

C17H22N6O3 — CID 22537046

IUPACN'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCC(C)CCNc1ncnc(NNC(=O)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O3/c1-12(2)8-9-18-16-15(23(25)26)17(20-11-19-16)22-21-14(24)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,24)(H2,18,19,20,22)
InChIKeyMRIZUXNOKQIZRC-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.53
Rot. Bonds9

About N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (PubChem CID 22537046) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
PubChem CID22537046
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC NameN'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCC(C)CCNc1ncnc(NNC(=O)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O3/c1-12(2)8-9-18-16-15(23(25)26)17(20-11-19-16)22-21-14(24)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,24)(H2,18,19,20,22)
InChIKeyMRIZUXNOKQIZRC-UHFFFAOYSA-N
XLogP2.53
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
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-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22534558
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23487797
N'-[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537071
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23488780
N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23495322
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528840
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The IUPAC name of N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (CID 22537046) is N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is CC(C)CCNc1ncnc(NNC(=O)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The InChIKey is MRIZUXNOKQIZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-12(2)8-9-18-16-15(23(25)26)17(20-11-19-16)22-21-14(24)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,24)(H2,18,19,20,22).
What are the key properties of N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide has a molecular weight of 358.40 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is sourced from PubChem (CID 22537046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).