7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione

C18H12BrF2N5O3 — CID 155365671

IUPAC7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C18H12BrF2N5O3/c1-25-13-6-10(19)3-5-12(13)17(27)26(18(25)28)8-11-4-2-9(7-22-11)15-23-24-16(29-15)14(20)21/h2-7,14H,8H2,1H3
InChIKeyYWMAYNPHUYVLFU-UHFFFAOYSA-N
MW464.23 g/mol
LogP2.89
Rot. Bonds4

About 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione

7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione (PubChem CID 155365671) has the molecular formula C18H12BrF2N5O3 and a molecular weight of 464.23 g/mol. Its IUPAC name is 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione
PubChem CID155365671
Molecular FormulaC18H12BrF2N5O3
Molecular Weight464.23 g/mol
Exact Mass463.01
IUPAC Name7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C18H12BrF2N5O3/c1-25-13-6-10(19)3-5-12(13)17(27)26(18(25)28)8-11-4-2-9(7-22-11)15-23-24-16(29-15)14(20)21/h2-7,14H,8H2,1H3
InChIKeyYWMAYNPHUYVLFU-UHFFFAOYSA-N
XLogP2.89
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione?
The IUPAC name of 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione (CID 155365671) is 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione?
The canonical SMILES for 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione is Cn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione?
The InChIKey is YWMAYNPHUYVLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N5O3/c1-25-13-6-10(19)3-5-12(13)17(27)26(18(25)28)8-11-4-2-9(7-22-11)15-23-24-16(29-15)14(20)21/h2-7,14H,8H2,1H3.
What are the key properties of 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione?
7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione has a molecular weight of 464.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 155365671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).