1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione

C20H26N4O3S — CID 169187475

IUPAC1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione
SMILESCC1NCC1n1c(=O)c2cc(OSNC3(C)CC3)ccc2n(CC2CC2)c1=O
InChIInChI=1S/C20H26N4O3S/c1-12-17(10-21-12)24-18(25)15-9-14(27-28-22-20(2)7-8-20)5-6-16(15)23(19(24)26)11-13-3-4-13/h5-6,9,12-13,17,21-22H,3-4,7-8,10-11H2,1-2H3
InChIKeyBWERKPNHSYWEQW-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.19
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione

1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione (PubChem CID 169187475) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione
PubChem CID169187475
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione
SMILESCC1NCC1n1c(=O)c2cc(OSNC3(C)CC3)ccc2n(CC2CC2)c1=O
InChIInChI=1S/C20H26N4O3S/c1-12-17(10-21-12)24-18(25)15-9-14(27-28-22-20(2)7-8-20)5-6-16(15)23(19(24)26)11-13-3-4-13/h5-6,9,12-13,17,21-22H,3-4,7-8,10-11H2,1-2H3
InChIKeyBWERKPNHSYWEQW-UHFFFAOYSA-N
XLogP2.19
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione (CID 169187475) is 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione is CC1NCC1n1c(=O)c2cc(OSNC3(C)CC3)ccc2n(CC2CC2)c1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione?
The InChIKey is BWERKPNHSYWEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-12-17(10-21-12)24-18(25)15-9-14(27-28-22-20(2)7-8-20)5-6-16(15)23(19(24)26)11-13-3-4-13/h5-6,9,12-13,17,21-22H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione?
1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione is sourced from PubChem (CID 169187475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).