N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide

C20H21N7O5 — CID 23480210

IUPACN'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESCOc1ccc(CCNc2ncnc(NNC(=O)c3cccnc3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N7O5/c1-31-15-6-5-13(10-16(15)32-2)7-9-22-18-17(27(29)30)19(24-12-23-18)25-26-20(28)14-4-3-8-21-11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,26,28)(H2,22,23,24,25)
InChIKeyYEFQAGADTOOGTD-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.21
Rot. Bonds10

About N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide

N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide (PubChem CID 23480210) has the molecular formula C20H21N7O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
PubChem CID23480210
Molecular FormulaC20H21N7O5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC NameN'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESCOc1ccc(CCNc2ncnc(NNC(=O)c3cccnc3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N7O5/c1-31-15-6-5-13(10-16(15)32-2)7-9-22-18-17(27(29)30)19(24-12-23-18)25-26-20(28)14-4-3-8-21-11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,26,28)(H2,22,23,24,25)
InChIKeyYEFQAGADTOOGTD-UHFFFAOYSA-N
XLogP2.21
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480194
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23487391
N'-[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22525943
methyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23480177
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480164
2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489984
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23478544
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536623
N'-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536657
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480153

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide (CID 23480210) is N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide is COc1ccc(CCNc2ncnc(NNC(=O)c3cccnc3)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The InChIKey is YEFQAGADTOOGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5/c1-31-15-6-5-13(10-16(15)32-2)7-9-22-18-17(27(29)30)19(24-12-23-18)25-26-20(28)14-4-3-8-21-11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,26,28)(H2,22,23,24,25).
What are the key properties of N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide has a molecular weight of 439.43 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide is sourced from PubChem (CID 23480210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).