5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione

C12H11BrF2N2O2 — CID 66613014

IUPAC5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(Br)c(=O)[nH]c(=O)n1CC1C(F)=CC=CC1F
InChIInChI=1S/C12H11BrF2N2O2/c1-6-10(13)11(18)16-12(19)17(6)5-7-8(14)3-2-4-9(7)15/h2-4,7-8H,5H2,1H3,(H,16,18,19)
InChIKeyKNYUINIWKLTMFT-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.99
Rot. Bonds2

About 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione

5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 66613014) has the molecular formula C12H11BrF2N2O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione
PubChem CID66613014
Molecular FormulaC12H11BrF2N2O2
Molecular Weight333.13 g/mol
Exact Mass332.00
IUPAC Name5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(Br)c(=O)[nH]c(=O)n1CC1C(F)=CC=CC1F
InChIInChI=1S/C12H11BrF2N2O2/c1-6-10(13)11(18)16-12(19)17(6)5-7-8(14)3-2-4-9(7)15/h2-4,7-8H,5H2,1H3,(H,16,18,19)
InChIKeyKNYUINIWKLTMFT-UHFFFAOYSA-N
XLogP1.99
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione (CID 66613014) is 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(Br)c(=O)[nH]c(=O)n1CC1C(F)=CC=CC1F.
What is the InChIKey of 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is KNYUINIWKLTMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2/c1-6-10(13)11(18)16-12(19)17(6)5-7-8(14)3-2-4-9(7)15/h2-4,7-8H,5H2,1H3,(H,16,18,19).
What are the key properties of 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione?
5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 333.13 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 66613014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).