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

C20H18ClN5O5 — CID 22536493

IUPACN'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18ClN5O5/c1-11-8-15(9-12(2)16(11)21)31-20-17(26(28)29)18(22-10-23-20)24-25-19(27)13-4-6-14(30-3)7-5-13/h4-10H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyQMGRMNZDTTWOSF-UHFFFAOYSA-N
MW443.85 g/mol
LogP4.21
Rot. Bonds7

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

N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (PubChem CID 22536493) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
PubChem CID22536493
Molecular FormulaC20H18ClN5O5
Molecular Weight443.85 g/mol
Exact Mass443.10
IUPAC NameN'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18ClN5O5/c1-11-8-15(9-12(2)16(11)21)31-20-17(26(28)29)18(22-10-23-20)24-25-19(27)13-4-6-14(30-3)7-5-13/h4-10H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyQMGRMNZDTTWOSF-UHFFFAOYSA-N
XLogP4.21
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 54.21
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-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536778
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23495471
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (CID 22536493) is N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The InChIKey is QMGRMNZDTTWOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-11-8-15(9-12(2)16(11)21)31-20-17(26(28)29)18(22-10-23-20)24-25-19(27)13-4-6-14(30-3)7-5-13/h4-10H,1-3H3,(H,25,27)(H,22,23,24).
What are the key properties of N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide has a molecular weight of 443.85 g/mol, XLogP of 4.21, 7 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]-4-methoxybenzohydrazide is sourced from PubChem (CID 22536493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).