3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione

C18H15BrN2O2 — CID 166190063

IUPAC3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cccc(Br)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H15BrN2O2/c19-16-8-4-7-15(11-16)12-20-10-9-17(22)21(18(20)23)13-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyKMNXWHIFWODRBZ-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.87
Rot. Bonds4

About 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione

3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 166190063) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione
PubChem CID166190063
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cccc(Br)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H15BrN2O2/c19-16-8-4-7-15(11-16)12-20-10-9-17(22)21(18(20)23)13-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyKMNXWHIFWODRBZ-UHFFFAOYSA-N
XLogP2.87
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione (CID 166190063) is 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione is O=c1ccn(Cc2cccc(Br)c2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is KMNXWHIFWODRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c19-16-8-4-7-15(11-16)12-20-10-9-17(22)21(18(20)23)13-14-5-2-1-3-6-14/h1-11H,12-13H2.
What are the key properties of 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione?
3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 371.23 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 166190063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).