4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide

C18H25N7O4S — CID 22526100

IUPAC4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N7O4S/c1-14-5-7-15(8-6-14)30(28,29)23-22-18-16(25(26)27)17(20-13-21-18)19-9-12-24-10-3-2-4-11-24/h5-8,13,23H,2-4,9-12H2,1H3,(H2,19,20,21,22)
InChIKeyIPJVGROYVCELNA-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.90
Rot. Bonds9

About 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide

4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide (PubChem CID 22526100) has the molecular formula C18H25N7O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
PubChem CID22526100
Molecular FormulaC18H25N7O4S
Molecular Weight435.51 g/mol
Exact Mass435.17
IUPAC Name4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N7O4S/c1-14-5-7-15(8-6-14)30(28,29)23-22-18-16(25(26)27)17(20-13-21-18)19-9-12-24-10-3-2-4-11-24/h5-8,13,23H,2-4,9-12H2,1H3,(H2,19,20,21,22)
InChIKeyIPJVGROYVCELNA-UHFFFAOYSA-N
XLogP1.90
TPSA142.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

4-methyl-N'-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536934
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23492683
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526070
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526079
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114
N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23484915
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'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide?
The IUPAC name of 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide (CID 22526100) is 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide.
What is the SMILES notation for 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide?
The canonical SMILES for 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide?
The InChIKey is IPJVGROYVCELNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O4S/c1-14-5-7-15(8-6-14)30(28,29)23-22-18-16(25(26)27)17(20-13-21-18)19-9-12-24-10-3-2-4-11-24/h5-8,13,23H,2-4,9-12H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide?
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide has a molecular weight of 435.51 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide is sourced from PubChem (CID 22526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).