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

C20H20N4O4S — CID 159267573

IUPAC6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
SMILESC#CC1(CS(=O)(=O)c2ccc3c(c2)c(=O)n(Cc2cnn(C)c2)c(=O)n3C)CC1
InChIInChI=1S/C20H20N4O4S/c1-4-20(7-8-20)13-29(27,28)15-5-6-17-16(9-15)18(25)24(19(26)23(17)3)12-14-10-21-22(2)11-14/h1,5-6,9-11H,7-8,12-13H2,2-3H3
InChIKeyKXHJYUXBTZCZIF-UHFFFAOYSA-N
MW412.47 g/mol
LogP0.67
Rot. Bonds5

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

6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione (PubChem CID 159267573) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
PubChem CID159267573
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
SMILESC#CC1(CS(=O)(=O)c2ccc3c(c2)c(=O)n(Cc2cnn(C)c2)c(=O)n3C)CC1
InChIInChI=1S/C20H20N4O4S/c1-4-20(7-8-20)13-29(27,28)15-5-6-17-16(9-15)18(25)24(19(26)23(17)3)12-14-10-21-22(2)11-14/h1,5-6,9-11H,7-8,12-13H2,2-3H3
InChIKeyKXHJYUXBTZCZIF-UHFFFAOYSA-N
XLogP0.67
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147048812
6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione
CID 153256136
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
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(1-propan-2-ylpyrazol-4-yl)methyl]quinazoline-6-sulfonamide
CID 121398316
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-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400
1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 160672382
N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide
CID 121398255
N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398228

Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The IUPAC name of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione (CID 159267573) is 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione is C#CC1(CS(=O)(=O)c2ccc3c(c2)c(=O)n(Cc2cnn(C)c2)c(=O)n3C)CC1.
What is the InChIKey of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The InChIKey is KXHJYUXBTZCZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-4-20(7-8-20)13-29(27,28)15-5-6-17-16(9-15)18(25)24(19(26)23(17)3)12-14-10-21-22(2)11-14/h1,5-6,9-11H,7-8,12-13H2,2-3H3.
What are the key properties of 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione has a molecular weight of 412.47 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 159267573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).