2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C19H17ClN6O3 — CID 23479491

IUPAC2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(C)cc(Nc2ncnc(NNC(=O)c3ccccc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN6O3/c1-11-7-12(2)9-13(8-11)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)14-5-3-4-6-15(14)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyNFHCYVIECQYPOE-UHFFFAOYSA-N
MW412.84 g/mol
LogP4.16
Rot. Bonds6

About 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23479491) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23479491
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(C)cc(Nc2ncnc(NNC(=O)c3ccccc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN6O3/c1-11-7-12(2)9-13(8-11)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)14-5-3-4-6-15(14)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyNFHCYVIECQYPOE-UHFFFAOYSA-N
XLogP4.16
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.16
H-Bond Donors ≤ 53
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-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532638
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23479503
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23479491) is 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is Cc1cc(C)cc(Nc2ncnc(NNC(=O)c3ccccc3Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is NFHCYVIECQYPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-11-7-12(2)9-13(8-11)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)14-5-3-4-6-15(14)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 412.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23479491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).