2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C20H29N3OS — CID 167229953

IUPAC2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCCC(C)(C)CC1NCC1CSCc1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C20H29N3OS/c1-5-20(3,4)9-16-14(10-21-16)11-25-12-17-22-18-13(2)7-6-8-15(18)19(24)23-17/h6-8,14,16,21H,5,9-12H2,1-4H3,(H,22,23,24)
InChIKeyXRJRZVWIXNGFLS-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.88
Rot. Bonds7

About 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 167229953) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID167229953
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCCC(C)(C)CC1NCC1CSCc1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C20H29N3OS/c1-5-20(3,4)9-16-14(10-21-16)11-25-12-17-22-18-13(2)7-6-8-15(18)19(24)23-17/h6-8,14,16,21H,5,9-12H2,1-4H3,(H,22,23,24)
InChIKeyXRJRZVWIXNGFLS-UHFFFAOYSA-N
XLogP3.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 167229953) is 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one is CCC(C)(C)CC1NCC1CSCc1nc2c(C)cccc2c(=O)[nH]1.
What is the InChIKey of 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is XRJRZVWIXNGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-5-20(3,4)9-16-14(10-21-16)11-25-12-17-22-18-13(2)7-6-8-15(18)19(24)23-17/h6-8,14,16,21H,5,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 359.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 167229953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).