N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide

C20H22F3N5O5S — CID 54754879

IUPACN-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
SMILESCCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H22F3N5O5S/c1-4-5-6-7-17(29)28(34(3,32)33)27-18(30)13-10-12(16-8-9-24-26(16)2)14(20(21,22)23)11-15(13)25-19(27)31/h8-11H,4-7H2,1-3H3,(H,25,31)
InChIKeyBBEHYVQMBSOUIP-UHFFFAOYSA-N
MW501.49 g/mol
LogP2.11
Rot. Bonds7

About N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide

N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide (PubChem CID 54754879) has the molecular formula C20H22F3N5O5S and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide.

Molecular Properties

Compound NameN-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
PubChem CID54754879
Molecular FormulaC20H22F3N5O5S
Molecular Weight501.49 g/mol
Exact Mass501.13
IUPAC NameN-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
SMILESCCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H22F3N5O5S/c1-4-5-6-7-17(29)28(34(3,32)33)27-18(30)13-10-12(16-8-9-24-26(16)2)14(20(21,22)23)11-15(13)25-19(27)31/h8-11H,4-7H2,1-3H3,(H,25,31)
InChIKeyBBEHYVQMBSOUIP-UHFFFAOYSA-N
XLogP2.11
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
The IUPAC name of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide (CID 54754879) is N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide.
What is the SMILES notation for N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
The canonical SMILES for N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide is CCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
The InChIKey is BBEHYVQMBSOUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O5S/c1-4-5-6-7-17(29)28(34(3,32)33)27-18(30)13-10-12(16-8-9-24-26(16)2)14(20(21,22)23)11-15(13)25-19(27)31/h8-11H,4-7H2,1-3H3,(H,25,31).
What are the key properties of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide has a molecular weight of 501.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide is sourced from PubChem (CID 54754879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).