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

C18H20FN5O4S — CID 121398347

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(C)c2=O)cn1
InChIInChI=1S/C18H20FN5O4S/c1-22-9-12(8-20-22)10-24-16(25)14-7-13(3-4-15(14)23(2)17(24)26)29(27,28)21-18(11-19)5-6-18/h3-4,7-9,21H,5-6,10-11H2,1-2H3
InChIKeyDCNRZHQYMXKMBD-UHFFFAOYSA-N
MW421.45 g/mol
LogP0.26
Rot. Bonds6

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

N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398347) has the molecular formula C18H20FN5O4S and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398347
Molecular FormulaC18H20FN5O4S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(C)c2=O)cn1
InChIInChI=1S/C18H20FN5O4S/c1-22-9-12(8-20-22)10-24-16(25)14-7-13(3-4-15(14)23(2)17(24)26)29(27,28)21-18(11-19)5-6-18/h3-4,7-9,21H,5-6,10-11H2,1-2H3
InChIKeyDCNRZHQYMXKMBD-UHFFFAOYSA-N
XLogP0.26
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398347) is N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(C)c2=O)cn1.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is DCNRZHQYMXKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S/c1-22-9-12(8-20-22)10-24-16(25)14-7-13(3-4-15(14)23(2)17(24)26)29(27,28)21-18(11-19)5-6-18/h3-4,7-9,21H,5-6,10-11H2,1-2H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 421.45 g/mol, XLogP of 0.26, 6 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-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).