5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione

C21H26F7N5O2 — CID 154453390

IUPAC5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1N1CCC(C(N)CC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H26F7N5O2/c1-8-16-13(18(34)31-19(35)33(16)10-2-3-10)15(30)14(22)17(8)32-5-4-9(7-32)11(29)6-12(20(23,24)25)21(26,27)28/h9-12,14,17H,2-7,29-30H2,1H3,(H,31,34,35)
InChIKeyOZYCHBNVWZEVSK-UHFFFAOYSA-N
MW513.46 g/mol
LogP0.61
Rot. Bonds5

About 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione

5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione (PubChem CID 154453390) has the molecular formula C21H26F7N5O2 and a molecular weight of 513.46 g/mol. Its IUPAC name is 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione.

Molecular Properties

Compound Name5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
PubChem CID154453390
Molecular FormulaC21H26F7N5O2
Molecular Weight513.46 g/mol
Exact Mass513.20
IUPAC Name5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1N1CCC(C(N)CC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H26F7N5O2/c1-8-16-13(18(34)31-19(35)33(16)10-2-3-10)15(30)14(22)17(8)32-5-4-9(7-32)11(29)6-12(20(23,24)25)21(26,27)28/h9-12,14,17H,2-7,29-30H2,1H3,(H,31,34,35)
InChIKeyOZYCHBNVWZEVSK-UHFFFAOYSA-N
XLogP0.61
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The IUPAC name of 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione (CID 154453390) is 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione.
What is the SMILES notation for 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The canonical SMILES for 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione is CC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1N1CCC(C(N)CC(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The InChIKey is OZYCHBNVWZEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F7N5O2/c1-8-16-13(18(34)31-19(35)33(16)10-2-3-10)15(30)14(22)17(8)32-5-4-9(7-32)11(29)6-12(20(23,24)25)21(26,27)28/h9-12,14,17H,2-7,29-30H2,1H3,(H,31,34,35).
What are the key properties of 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione has a molecular weight of 513.46 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione is sourced from PubChem (CID 154453390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).