1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C21H36FN5O5S — CID 140836011

IUPAC1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCCOCCN1C(=O)N(CC2CNN(C)C2)C(=O)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C21H36FN5O5S/c1-3-32-9-8-26-18-5-4-16(33(30,31)24-21(14-22)6-7-21)10-17(18)19(28)27(20(26)29)13-15-11-23-25(2)12-15/h15-18,23-24H,3-14H2,1-2H3
InChIKeyBCUMRLRGBUSVKK-UHFFFAOYSA-N
MW489.61 g/mol
LogP0.31
Rot. Bonds10

About 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140836011) has the molecular formula C21H36FN5O5S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140836011
Molecular FormulaC21H36FN5O5S
Molecular Weight489.61 g/mol
Exact Mass489.24
IUPAC Name1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCCOCCN1C(=O)N(CC2CNN(C)C2)C(=O)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C21H36FN5O5S/c1-3-32-9-8-26-18-5-4-16(33(30,31)24-21(14-22)6-7-21)10-17(18)19(28)27(20(26)29)13-15-11-23-25(2)12-15/h15-18,23-24H,3-14H2,1-2H3
InChIKeyBCUMRLRGBUSVKK-UHFFFAOYSA-N
XLogP0.31
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140836011) is 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CCOCCN1C(=O)N(CC2CNN(C)C2)C(=O)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21.
What is the InChIKey of 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is BCUMRLRGBUSVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O5S/c1-3-32-9-8-26-18-5-4-16(33(30,31)24-21(14-22)6-7-21)10-17(18)19(28)27(20(26)29)13-15-11-23-25(2)12-15/h15-18,23-24H,3-14H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 489.61 g/mol, XLogP of 0.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140836011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).