N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

C17H19N7O5 — CID 23491965

IUPACN'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESCC1CCCN(c2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H19N7O5/c1-11-3-2-8-22(9-11)16-14(24(28)29)15(18-10-19-16)20-21-17(25)12-4-6-13(7-5-12)23(26)27/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,25)(H,18,19,20)
InChIKeyDPRNWMSLYDLASB-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.29
Rot. Bonds6

About N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (PubChem CID 23491965) has the molecular formula C17H19N7O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
PubChem CID23491965
Molecular FormulaC17H19N7O5
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC NameN'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESCC1CCCN(c2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H19N7O5/c1-11-3-2-8-22(9-11)16-14(24(28)29)15(18-10-19-16)20-21-17(25)12-4-6-13(7-5-12)23(26)27/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,25)(H,18,19,20)
InChIKeyDPRNWMSLYDLASB-UHFFFAOYSA-N
XLogP2.29
TPSA156.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491938
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491920
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23492028
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535126

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (CID 23491965) is N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is CC1CCCN(c2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])C1.
What is the InChIKey of N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The InChIKey is DPRNWMSLYDLASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O5/c1-11-3-2-8-22(9-11)16-14(24(28)29)15(18-10-19-16)20-21-17(25)12-4-6-13(7-5-12)23(26)27/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,25)(H,18,19,20).
What are the key properties of N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide has a molecular weight of 401.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 23491965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).