3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C20H19ClN6O3 — CID 23477809

IUPAC3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCN(c1cccc(C)c1)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN6O3/c1-3-26(16-9-4-6-13(2)10-16)19-17(27(29)30)18(22-12-23-19)24-25-20(28)14-7-5-8-15(21)11-14/h4-12H,3H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyBULQIMKFOHFOSZ-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.26
Rot. Bonds7

About 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23477809) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23477809
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCN(c1cccc(C)c1)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN6O3/c1-3-26(16-9-4-6-13(2)10-16)19-17(27(29)30)18(22-12-23-19)24-25-20(28)14-7-5-8-15(21)11-14/h4-12H,3H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyBULQIMKFOHFOSZ-UHFFFAOYSA-N
XLogP4.26
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 23477804
6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477672
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359
6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477760
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536200
N'-[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]benzohydrazide
CID 22539377
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23477809) is 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is CCN(c1cccc(C)c1)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is BULQIMKFOHFOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-3-26(16-9-4-6-13(2)10-16)19-17(27(29)30)18(22-12-23-19)24-25-20(28)14-7-5-8-15(21)11-14/h4-12H,3H2,1-2H3,(H,25,28)(H,22,23,24).
What are the key properties of 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 426.86 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23477809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).