N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

C19H20N6O4S — CID 23484915

IUPACN'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O4S/c1-12-4-8-16(9-5-12)30(28,29)24-23-19-17(25(26)27)18(20-11-21-19)22-15-7-6-13(2)14(3)10-15/h4-11,24H,1-3H3,(H2,20,21,22,23)
InChIKeyIQYZXKLNKHXYLY-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.36
Rot. Bonds7

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

N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 23484915) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID23484915
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC NameN'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O4S/c1-12-4-8-16(9-5-12)30(28,29)24-23-19-17(25(26)27)18(20-11-21-19)22-15-7-6-13(2)14(3)10-15/h4-11,24H,1-3H3,(H2,20,21,22,23)
InChIKeyIQYZXKLNKHXYLY-UHFFFAOYSA-N
XLogP3.36
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
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-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22533205
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22532306
N'-[6-[2-(benzenesulfonyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 101253878
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480767
N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19148920
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22526994

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (CID 23484915) is N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is IQYZXKLNKHXYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-12-4-8-16(9-5-12)30(28,29)24-23-19-17(25(26)27)18(20-11-21-19)22-15-7-6-13(2)14(3)10-15/h4-11,24H,1-3H3,(H2,20,21,22,23).
What are the key properties of N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 428.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 23484915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).