4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide

C18H25N7O4S — CID 22536936

IUPAC4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N(C)C3CCN(C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N7O4S/c1-13-4-6-15(7-5-13)30(28,29)22-21-17-16(25(26)27)18(20-12-19-17)24(3)14-8-10-23(2)11-9-14/h4-7,12,14,22H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyZHZZEBNRLOGDED-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.53
Rot. Bonds7

About 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide

4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide (PubChem CID 22536936) has the molecular formula C18H25N7O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
PubChem CID22536936
Molecular FormulaC18H25N7O4S
Molecular Weight435.51 g/mol
Exact Mass435.17
IUPAC Name4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N(C)C3CCN(C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N7O4S/c1-13-4-6-15(7-5-13)30(28,29)22-21-17-16(25(26)27)18(20-12-19-17)24(3)14-8-10-23(2)11-9-14/h4-7,12,14,22H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyZHZZEBNRLOGDED-UHFFFAOYSA-N
XLogP1.53
TPSA133.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

6-N-(3,5-dimethylphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23479545
4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22526994
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538130
6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22538671
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23493538
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22536366
4-methyl-N'-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536934
N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23492683
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
The IUPAC name of 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide (CID 22536936) is 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide.
What is the SMILES notation for 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
The canonical SMILES for 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(N(C)C3CCN(C)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
The InChIKey is ZHZZEBNRLOGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O4S/c1-13-4-6-15(7-5-13)30(28,29)22-21-17-16(25(26)27)18(20-12-19-17)24(3)14-8-10-23(2)11-9-14/h4-7,12,14,22H,8-11H2,1-3H3,(H,19,20,21).
What are the key properties of 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide has a molecular weight of 435.51 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide is sourced from PubChem (CID 22536936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).