3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

C21H25N5O4S — CID 169187496

IUPAC3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESC[C@H]1[C@H](n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)CN1C#N
InChIInChI=1S/C21H25N5O4S/c1-13-18(11-24(13)12-22)26-19(27)16-9-15(31(29,30)23-21(2)7-8-21)5-6-17(16)25(20(26)28)10-14-3-4-14/h5-6,9,13-14,18,23H,3-4,7-8,10-11H2,1-2H3/t13-,18+/m0/s1
InChIKeyATRANMLZNFJZIN-SCLBCKFNSA-N
MW443.53 g/mol
LogP1.13
Rot. Bonds6

About 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 169187496) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID169187496
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESC[C@H]1[C@H](n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)CN1C#N
InChIInChI=1S/C21H25N5O4S/c1-13-18(11-24(13)12-22)26-19(27)16-9-15(31(29,30)23-21(2)7-8-21)5-6-17(16)25(20(26)28)10-14-3-4-14/h5-6,9,13-14,18,23H,3-4,7-8,10-11H2,1-2H3/t13-,18+/m0/s1
InChIKeyATRANMLZNFJZIN-SCLBCKFNSA-N
XLogP1.13
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169187451
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
CID 169187479
tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
CID 169187469
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 169187123
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxo-1-[(4-oxocyclohexyl)methyl]quinazoline-6-sulfonamide
CID 121398694
1-[(3,3-dimethylcyclobutyl)methyl]-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398868
3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187166
1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398425
1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
CID 170218885

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (CID 169187496) is 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is C[C@H]1[C@H](n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)CN1C#N.
What is the InChIKey of 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is ATRANMLZNFJZIN-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13-18(11-24(13)12-22)26-19(27)16-9-15(31(29,30)23-21(2)7-8-21)5-6-17(16)25(20(26)28)10-14-3-4-14/h5-6,9,13-14,18,23H,3-4,7-8,10-11H2,1-2H3/t13-,18+/m0/s1.
What are the key properties of 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 169187496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).