5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione

C12H19BrN4O2 — CID 45494265

IUPAC5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione
SMILESCN1CCN(Cc2c(Br)c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C12H19BrN4O2/c1-14-4-6-17(7-5-14)8-9-10(13)11(18)16(3)12(19)15(9)2/h4-8H2,1-3H3
InChIKeyOENBXCKEUSRVNG-UHFFFAOYSA-N
MW331.21 g/mol
LogP-0.41
Rot. Bonds2

About 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione

5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione (PubChem CID 45494265) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione
PubChem CID45494265
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione
SMILESCN1CCN(Cc2c(Br)c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C12H19BrN4O2/c1-14-4-6-17(7-5-14)8-9-10(13)11(18)16(3)12(19)15(9)2/h4-8H2,1-3H3
InChIKeyOENBXCKEUSRVNG-UHFFFAOYSA-N
XLogP-0.41
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione (CID 45494265) is 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione is CN1CCN(Cc2c(Br)c(=O)n(C)c(=O)n2C)CC1.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is OENBXCKEUSRVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-14-4-6-17(7-5-14)8-9-10(13)11(18)16(3)12(19)15(9)2/h4-8H2,1-3H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione?
5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 331.21 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 45494265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).