N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide

C21H25N5O5S — CID 121398668

IUPACN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3COC3)c2=O)cn1
InChIInChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3
InChIKeyVBAAHLXSBGINKC-UHFFFAOYSA-N
MW459.53 g/mol
LogP0.42
Rot. Bonds7

About N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398668) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398668
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3COC3)c2=O)cn1
InChIInChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3
InChIKeyVBAAHLXSBGINKC-UHFFFAOYSA-N
XLogP0.42
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398178
1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398202
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398347
3-(cyanomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398362
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398376
3-[(1-ethylpyrazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398427
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398517
1-methyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398540
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-(1H-pyrazol-4-ylmethyl)quinazoline-6-sulfonamide
CID 121398541
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
CID 121398556
1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398630
3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398676

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide (CID 121398668) is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3COC3)c2=O)cn1.
What is the InChIKey of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is VBAAHLXSBGINKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3.
What are the key properties of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide?
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 459.53 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).