N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate

C27H24F6N8O10S2 — CID 158833174

IUPACN-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
SMILESCC(=O)OCc1ccn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O
InChIInChI=1S/C17H15F3N4O6S.C10H9F3N4O4S/c1-9(25)30-8-10-3-4-23(7-10)14-5-11-13(6-12(14)17(18,19)20)21-16(27)24(15(11)26)22-31(2,28)29;1-22(20,21)16-17-8(18)4-2-6(14)5(10(11,12)13)3-7(4)15-9(17)19/h3-7,22H,8H2,1-2H3,(H,21,27);2-3,16H,14H2,1H3,(H,15,19)
InChIKeyIXHMVVRZSOTXAX-UHFFFAOYSA-N
MW798.66 g/mol
LogP0.86
Rot. Bonds7

About N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate

N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate (PubChem CID 158833174) has the molecular formula C27H24F6N8O10S2 and a molecular weight of 798.66 g/mol. Its IUPAC name is N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate.

Molecular Properties

Compound NameN-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
PubChem CID158833174
Molecular FormulaC27H24F6N8O10S2
Molecular Weight798.66 g/mol
Exact Mass798.10
IUPAC NameN-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
SMILESCC(=O)OCc1ccn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O
InChIInChI=1S/C17H15F3N4O6S.C10H9F3N4O4S/c1-9(25)30-8-10-3-4-23(7-10)14-5-11-13(6-12(14)17(18,19)20)21-16(27)24(15(11)26)22-31(2,28)29;1-22(20,21)16-17-8(18)4-2-6(14)5(10(11,12)13)3-7(4)15-9(17)19/h3-7,22H,8H2,1-2H3,(H,21,27);2-3,16H,14H2,1H3,(H,15,19)
InChIKeyIXHMVVRZSOTXAX-UHFFFAOYSA-N
XLogP0.86
TPSA259.31 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.66
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
The IUPAC name of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate (CID 158833174) is N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate.
What is the SMILES notation for N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
The canonical SMILES for N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate is CC(=O)OCc1ccn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O.
What is the InChIKey of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
The InChIKey is IXHMVVRZSOTXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6S.C10H9F3N4O4S/c1-9(25)30-8-10-3-4-23(7-10)14-5-11-13(6-12(14)17(18,19)20)21-16(27)24(15(11)26)22-31(2,28)29;1-22(20,21)16-17-8(18)4-2-6(14)5(10(11,12)13)3-7(4)15-9(17)19/h3-7,22H,8H2,1-2H3,(H,21,27);2-3,16H,14H2,1H3,(H,15,19).
What are the key properties of N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate?
N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate has a molecular weight of 798.66 g/mol, XLogP of 0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate is sourced from PubChem (CID 158833174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).