N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide

C21H23FN6O3 — CID 22541708

IUPACN'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESCOc1ccc(CCNc2ncnc(NNC(=O)c3ccc(F)cc3)c2N)cc1OC
InChIInChI=1S/C21H23FN6O3/c1-30-16-8-3-13(11-17(16)31-2)9-10-24-19-18(23)20(26-12-25-19)27-28-21(29)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10,23H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyPANHKNNFEUZQJU-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.63
Rot. Bonds9

About N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide

N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide (PubChem CID 22541708) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
PubChem CID22541708
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESCOc1ccc(CCNc2ncnc(NNC(=O)c3ccc(F)cc3)c2N)cc1OC
InChIInChI=1S/C21H23FN6O3/c1-30-16-8-3-13(11-17(16)31-2)9-10-24-19-18(23)20(26-12-25-19)27-28-21(29)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10,23H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyPANHKNNFEUZQJU-UHFFFAOYSA-N
XLogP2.63
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
N'-[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19150448
4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480194
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22541725
N'-[5-amino-6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150755
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
N'-[5-amino-6-(tert-butylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22540325
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480210
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
N'-[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19150447

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide (CID 22541708) is N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide is COc1ccc(CCNc2ncnc(NNC(=O)c3ccc(F)cc3)c2N)cc1OC.
What is the InChIKey of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
The InChIKey is PANHKNNFEUZQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-30-16-8-3-13(11-17(16)31-2)9-10-24-19-18(23)20(26-12-25-19)27-28-21(29)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10,23H2,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide has a molecular weight of 426.45 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide is sourced from PubChem (CID 22541708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).