3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide

C20H26N4O3S — CID 169187476

IUPAC3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide
SMILESCC1(Cn2c(=O)n(C3CNC3)c(=O)c3cc(S(=O)NC4(C)CC4)ccc32)CC1
InChIInChI=1S/C20H26N4O3S/c1-19(5-6-19)12-23-16-4-3-14(28(27)22-20(2)7-8-20)9-15(16)17(25)24(18(23)26)13-10-21-11-13/h3-4,9,13,21-22H,5-8,10-12H2,1-2H3
InChIKeyAEQWYEXSGVFSTG-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.27
Rot. Bonds6

About 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide

3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide (PubChem CID 169187476) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide.

Molecular Properties

Compound Name3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide
PubChem CID169187476
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide
SMILESCC1(Cn2c(=O)n(C3CNC3)c(=O)c3cc(S(=O)NC4(C)CC4)ccc32)CC1
InChIInChI=1S/C20H26N4O3S/c1-19(5-6-19)12-23-16-4-3-14(28(27)22-20(2)7-8-20)9-15(16)17(25)24(18(23)26)13-10-21-11-13/h3-4,9,13,21-22H,5-8,10-12H2,1-2H3
InChIKeyAEQWYEXSGVFSTG-UHFFFAOYSA-N
XLogP1.27
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide?
The IUPAC name of 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide (CID 169187476) is 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide.
What is the SMILES notation for 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide?
The canonical SMILES for 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide is CC1(Cn2c(=O)n(C3CNC3)c(=O)c3cc(S(=O)NC4(C)CC4)ccc32)CC1.
What is the InChIKey of 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide?
The InChIKey is AEQWYEXSGVFSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-19(5-6-19)12-23-16-4-3-14(28(27)22-20(2)7-8-20)9-15(16)17(25)24(18(23)26)13-10-21-11-13/h3-4,9,13,21-22H,5-8,10-12H2,1-2H3.
What are the key properties of 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide?
3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide has a molecular weight of 402.52 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2,4-dioxoquinazoline-6-sulfinamide is sourced from PubChem (CID 169187476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).