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

C22H27FN4O4S — CID 147296050

IUPAC1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
SMILESCCCCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)CC3(CF)CC3)ccc21
InChIInChI=1S/C22H27FN4O4S/c1-3-4-9-26-19-6-5-17(32(30,31)15-22(14-23)7-8-22)10-18(19)20(28)27(21(26)29)13-16-11-24-25(2)12-16/h5-6,10-12H,3-4,7-9,13-15H2,1-2H3
InChIKeyCVDINDGHXNCKIH-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.27
Rot. Bonds9

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

1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione (PubChem CID 147296050) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
PubChem CID147296050
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
SMILESCCCCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)CC3(CF)CC3)ccc21
InChIInChI=1S/C22H27FN4O4S/c1-3-4-9-26-19-6-5-17(32(30,31)15-22(14-23)7-8-22)10-18(19)20(28)27(21(26)29)13-16-11-24-25(2)12-16/h5-6,10-12H,3-4,7-9,13-15H2,1-2H3
InChIKeyCVDINDGHXNCKIH-UHFFFAOYSA-N
XLogP2.27
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione with MolForge

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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-(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
6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 159267573
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398228
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398144
N-[1-(fluoromethyl)cyclopropyl]-1-[(1-methylimidazol-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398180
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
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398280

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The IUPAC name of 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione (CID 147296050) is 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione is CCCCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)CC3(CF)CC3)ccc21.
What is the InChIKey of 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The InChIKey is CVDINDGHXNCKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c1-3-4-9-26-19-6-5-17(32(30,31)15-22(14-23)7-8-22)10-18(19)20(28)27(21(26)29)13-16-11-24-25(2)12-16/h5-6,10-12H,3-4,7-9,13-15H2,1-2H3.
What are the key properties of 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione has a molecular weight of 462.55 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 147296050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).