N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide

C17H14ClN5O5 — CID 22536778

IUPACN'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
SMILESCc1cc(Oc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C17H14ClN5O5/c1-9-6-11(7-10(2)13(9)18)28-17-14(23(25)26)15(19-8-20-17)21-22-16(24)12-4-3-5-27-12/h3-8H,1-2H3,(H,22,24)(H,19,20,21)
InChIKeyPGVZZEAZXFVPKZ-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.80
Rot. Bonds6

About N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide

N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide (PubChem CID 22536778) has the molecular formula C17H14ClN5O5 and a molecular weight of 403.78 g/mol. Its IUPAC name is N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
PubChem CID22536778
Molecular FormulaC17H14ClN5O5
Molecular Weight403.78 g/mol
Exact Mass403.07
IUPAC NameN'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
SMILESCc1cc(Oc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C17H14ClN5O5/c1-9-6-11(7-10(2)13(9)18)28-17-14(23(25)26)15(19-8-20-17)21-22-16(24)12-4-3-5-27-12/h3-8H,1-2H3,(H,22,24)(H,19,20,21)
InChIKeyPGVZZEAZXFVPKZ-UHFFFAOYSA-N
XLogP3.80
TPSA132.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
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'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536768
N'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536818
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23495475
N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23479503
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
N'-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23485550
N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23484051
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
The IUPAC name of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide (CID 22536778) is N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
The canonical SMILES for N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide is Cc1cc(Oc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
The InChIKey is PGVZZEAZXFVPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O5/c1-9-6-11(7-10(2)13(9)18)28-17-14(23(25)26)15(19-8-20-17)21-22-16(24)12-4-3-5-27-12/h3-8H,1-2H3,(H,22,24)(H,19,20,21).
What are the key properties of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide has a molecular weight of 403.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide is sourced from PubChem (CID 22536778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).