6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione

C19H18N4O4S — CID 153256136

IUPAC6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione
SMILESC#CC1(CS(=O)(=O)c2ccc3[nH]c(=O)n(Cc4cnn(C)c4)c(=O)c3c2)CC1
InChIInChI=1S/C19H18N4O4S/c1-3-19(6-7-19)12-28(26,27)14-4-5-16-15(8-14)17(24)23(18(25)21-16)11-13-9-20-22(2)10-13/h1,4-5,8-10H,6-7,11-12H2,2H3,(H,21,25)
InChIKeyWUHNEPJLZXNJDG-UHFFFAOYSA-N
MW398.44 g/mol
LogP0.66
Rot. Bonds5

About 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione

6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione (PubChem CID 153256136) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione
PubChem CID153256136
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione
SMILESC#CC1(CS(=O)(=O)c2ccc3[nH]c(=O)n(Cc4cnn(C)c4)c(=O)c3c2)CC1
InChIInChI=1S/C19H18N4O4S/c1-3-19(6-7-19)12-28(26,27)14-4-5-16-15(8-14)17(24)23(18(25)21-16)11-13-9-20-22(2)10-13/h1,4-5,8-10H,6-7,11-12H2,2H3,(H,21,25)
InChIKeyWUHNEPJLZXNJDG-UHFFFAOYSA-N
XLogP0.66
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 159267573
3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride
CID 175312121
1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 158877184
6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147048812
1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147296050
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione
CID 157097398
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 121398394
9-bromo-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrazolo[1,5-a]quinazoline-7-sulfonamide
CID 177202782
1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 160672382
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183448

Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione (CID 153256136) is 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione is C#CC1(CS(=O)(=O)c2ccc3[nH]c(=O)n(Cc4cnn(C)c4)c(=O)c3c2)CC1.
What is the InChIKey of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione?
The InChIKey is WUHNEPJLZXNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-19(6-7-19)12-28(26,27)14-4-5-16-15(8-14)17(24)23(18(25)21-16)11-13-9-20-22(2)10-13/h1,4-5,8-10H,6-7,11-12H2,2H3,(H,21,25).
What are the key properties of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione?
6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione has a molecular weight of 398.44 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 153256136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).