1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione

C18H13Br2FN2O2 — CID 1115261

IUPAC1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1c(F)cn(Cc2ccc(Br)cc2)c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C18H13Br2FN2O2/c19-14-5-1-12(2-6-14)9-22-11-16(21)17(24)23(18(22)25)10-13-3-7-15(20)8-4-13/h1-8,11H,9-10H2
InChIKeyCFCQLBCJRAGCDW-UHFFFAOYSA-N
MW468.12 g/mol
LogP3.77
Rot. Bonds4

About 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione

1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 1115261) has the molecular formula C18H13Br2FN2O2 and a molecular weight of 468.12 g/mol. Its IUPAC name is 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID1115261
Molecular FormulaC18H13Br2FN2O2
Molecular Weight468.12 g/mol
Exact Mass465.93
IUPAC Name1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1c(F)cn(Cc2ccc(Br)cc2)c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C18H13Br2FN2O2/c19-14-5-1-12(2-6-14)9-22-11-16(21)17(24)23(18(22)25)10-13-3-7-15(20)8-4-13/h1-8,11H,9-10H2
InChIKeyCFCQLBCJRAGCDW-UHFFFAOYSA-N
XLogP3.77
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.12
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione (CID 1115261) is 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione is O=c1c(F)cn(Cc2ccc(Br)cc2)c(=O)n1Cc1ccc(Br)cc1.
What is the InChIKey of 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is CFCQLBCJRAGCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2FN2O2/c19-14-5-1-12(2-6-14)9-22-11-16(21)17(24)23(18(22)25)10-13-3-7-15(20)8-4-13/h1-8,11H,9-10H2.
What are the key properties of 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 468.12 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 1115261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).