5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione

C8H12BrN3O4 — CID 155530666

IUPAC5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(CNCC(O)CO)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H12BrN3O4/c9-6-5(2-10-1-4(14)3-13)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)
InChIKeyPGRKCYOZWNJZDX-UHFFFAOYSA-N
MW294.11 g/mol
LogP-1.73
Rot. Bonds5

About 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione

5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 155530666) has the molecular formula C8H12BrN3O4 and a molecular weight of 294.11 g/mol. Its IUPAC name is 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione
PubChem CID155530666
Molecular FormulaC8H12BrN3O4
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Name5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(CNCC(O)CO)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H12BrN3O4/c9-6-5(2-10-1-4(14)3-13)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)
InChIKeyPGRKCYOZWNJZDX-UHFFFAOYSA-N
XLogP-1.73
TPSA118.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione (CID 155530666) is 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(CNCC(O)CO)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PGRKCYOZWNJZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O4/c9-6-5(2-10-1-4(14)3-13)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16).
What are the key properties of 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione?
5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 294.11 g/mol, XLogP of -1.73, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,3-dihydroxypropylamino)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155530666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).