N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide

C21H29N5O5S — CID 123488764

IUPACN-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide
SMILESCCCCCC(O)N(n1c(=O)[nH]c2cc(CC)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H29N5O5S/c1-5-7-8-9-19(27)26(32(4,30)31)25-20(28)16-13-15(18-10-11-22-24(18)3)14(6-2)12-17(16)23-21(25)29/h10-13,19,27H,5-9H2,1-4H3,(H,23,29)
InChIKeyLHOUNMGUBWZDAJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.45
Rot. Bonds9

About N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide

N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide (PubChem CID 123488764) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide.

Molecular Properties

Compound NameN-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide
PubChem CID123488764
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC NameN-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide
SMILESCCCCCC(O)N(n1c(=O)[nH]c2cc(CC)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H29N5O5S/c1-5-7-8-9-19(27)26(32(4,30)31)25-20(28)16-13-15(18-10-11-22-24(18)3)14(6-2)12-17(16)23-21(25)29/h10-13,19,27H,5-9H2,1-4H3,(H,23,29)
InChIKeyLHOUNMGUBWZDAJ-UHFFFAOYSA-N
XLogP1.45
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Selurampanel
CID 45381907
N-acetyl-N-[7-isopropyl-6-(2-methyl-2H-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 54576050
n-(2,4-Dioxo-6-pyridazin-3-yl-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl)-methanesulfonamide
CID 11964600
N-[6-(2-methyl-2H-pyrazol-3-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 11965461
n-[6-(1-Methyl-1h-[1,2,3]triazol-4-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 11965536
n-[6-(2,5-Dimethyl-2h-pyrazol-3-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 11965538
n-[6-(1-Methyl-1h-pyrazol-4-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 11965542
N-[6-(2-Hydroxy-2H-pyrazol-3-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 45381813
n-[7-Fluoromethyl-6-(2-isopropyl-2h-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 45381814
N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 45381815
n-[7-Difluoromethyl-6-(2-methyl-2h-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 45381906
N-[7-difluoromethyl-6-(2-isopropyl-2H-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 45381994

Frequently Asked Questions

What is the IUPAC name of N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide?
The IUPAC name of N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide (CID 123488764) is N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide.
What is the SMILES notation for N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide?
The canonical SMILES for N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide is CCCCCC(O)N(n1c(=O)[nH]c2cc(CC)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide?
The InChIKey is LHOUNMGUBWZDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-5-7-8-9-19(27)26(32(4,30)31)25-20(28)16-13-15(18-10-11-22-24(18)3)14(6-2)12-17(16)23-21(25)29/h10-13,19,27H,5-9H2,1-4H3,(H,23,29).
What are the key properties of N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide?
N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide is sourced from PubChem (CID 123488764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).