1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione

C22H25FN4O4S — CID 160672382

IUPAC1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)CC4(C)CC4)c(F)cc3n(CC3CC3)c2=O)cn1
InChIInChI=1S/C22H25FN4O4S/c1-22(5-6-22)13-32(30,31)19-7-16-18(8-17(19)23)26(11-14-3-4-14)21(29)27(20(16)28)12-15-9-24-25(2)10-15/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyRNBZZOVDZNAHLA-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.07
Rot. Bonds7

About 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione

1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione (PubChem CID 160672382) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
PubChem CID160672382
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)CC4(C)CC4)c(F)cc3n(CC3CC3)c2=O)cn1
InChIInChI=1S/C22H25FN4O4S/c1-22(5-6-22)13-32(30,31)19-7-16-18(8-17(19)23)26(11-14-3-4-14)21(29)27(20(16)28)12-15-9-24-25(2)10-15/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyRNBZZOVDZNAHLA-UHFFFAOYSA-N
XLogP2.07
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

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
6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 159267573
1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147296050
N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide
CID 121398255
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
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
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]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 163424675
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135805
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione (CID 160672382) is 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)CC4(C)CC4)c(F)cc3n(CC3CC3)c2=O)cn1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
The InChIKey is RNBZZOVDZNAHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-22(5-6-22)13-32(30,31)19-7-16-18(8-17(19)23)26(11-14-3-4-14)21(29)27(20(16)28)12-15-9-24-25(2)10-15/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione?
1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione has a molecular weight of 460.53 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 160672382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).