3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione

C20H26N4O2S — CID 169187466

IUPAC3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione
SMILESCC1(Cn2c(=O)n(C3CNC3)c(=O)c3cc(SNC4(C)CC4)ccc32)CC1
InChIInChI=1S/C20H26N4O2S/c1-19(5-6-19)12-23-16-4-3-14(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
InChIKeyOOGBVTBFQWFQAU-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.26
Rot. Bonds6

About 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione

3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione (PubChem CID 169187466) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione
PubChem CID169187466
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione
SMILESCC1(Cn2c(=O)n(C3CNC3)c(=O)c3cc(SNC4(C)CC4)ccc32)CC1
InChIInChI=1S/C20H26N4O2S/c1-19(5-6-19)12-23-16-4-3-14(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
InChIKeyOOGBVTBFQWFQAU-UHFFFAOYSA-N
XLogP2.26
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione?
The IUPAC name of 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione (CID 169187466) is 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione is CC1(Cn2c(=O)n(C3CNC3)c(=O)c3cc(SNC4(C)CC4)ccc32)CC1.
What is the InChIKey of 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione?
The InChIKey is OOGBVTBFQWFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-19(5-6-19)12-23-16-4-3-14(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)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione?
3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione has a molecular weight of 386.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 169187466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).