N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C22H28FN5O4S — CID 121398622

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCC(C)CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C22H28FN5O4S/c1-15(2)6-9-27-19-5-4-17(33(31,32)25-22(14-23)7-8-22)10-18(19)20(29)28(21(27)30)13-16-11-24-26(3)12-16/h4-5,10-12,15,25H,6-9,13-14H2,1-3H3
InChIKeyVHYMQEMPDYZWEK-UHFFFAOYSA-N
MW477.56 g/mol
LogP1.77
Rot. Bonds9

About N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398622) has the molecular formula C22H28FN5O4S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398622
Molecular FormulaC22H28FN5O4S
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCC(C)CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C22H28FN5O4S/c1-15(2)6-9-27-19-5-4-17(33(31,32)25-22(14-23)7-8-22)10-18(19)20(29)28(21(27)30)13-16-11-24-26(3)12-16/h4-5,10-12,15,25H,6-9,13-14H2,1-3H3
InChIKeyVHYMQEMPDYZWEK-UHFFFAOYSA-N
XLogP1.77
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226
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
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
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-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 163424675
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-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147296050
6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147048812
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(1-propan-2-ylpyrazol-4-yl)methyl]quinazoline-6-sulfonamide
CID 121398316

Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398622) is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is CC(C)CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is VHYMQEMPDYZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4S/c1-15(2)6-9-27-19-5-4-17(33(31,32)25-22(14-23)7-8-22)10-18(19)20(29)28(21(27)30)13-16-11-24-26(3)12-16/h4-5,10-12,15,25H,6-9,13-14H2,1-3H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 477.56 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).