N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C13H18F3N3O4S — CID 20600986

IUPACN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O4S/c1-18(24(22,23)13(14,15)16)7-4-8-19-10-6-3-2-5-9(10)11(20)17-12(19)21/h2-8H2,1H3,(H,17,20,21)
InChIKeySSQNBCYGPNFJSO-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.59
Rot. Bonds5

About N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 20600986) has the molecular formula C13H18F3N3O4S and a molecular weight of 369.37 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID20600986
Molecular FormulaC13H18F3N3O4S
Molecular Weight369.37 g/mol
Exact Mass369.10
IUPAC NameN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O4S/c1-18(24(22,23)13(14,15)16)7-4-8-19-10-6-3-2-5-9(10)11(20)17-12(19)21/h2-8H2,1H3,(H,17,20,21)
InChIKeySSQNBCYGPNFJSO-UHFFFAOYSA-N
XLogP0.59
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide with MolForge

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Related Compounds

1-(2,2,3,3,3-Pentafluoropropyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 134592054
1-(3,3,3-Trifluoropropyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 101347112
N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylmethanesulfonamide
CID 20601028

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 20600986) is N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is CN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is SSQNBCYGPNFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c1-18(24(22,23)13(14,15)16)7-4-8-19-10-6-3-2-5-9(10)11(20)17-12(19)21/h2-8H2,1H3,(H,17,20,21).
What are the key properties of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 369.37 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 20600986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).