5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide

C9H18Br2N4O2 — CID 158759435

IUPAC5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide
SMILESBr.CN(C)CCCNc1ncc(Br)c(=O)[nH]1.O
InChIInChI=1S/C9H15BrN4O.BrH.H2O/c1-14(2)5-3-4-11-9-12-6-7(10)8(15)13-9;;/h6H,3-5H2,1-2H3,(H2,11,12,13,15);1H;1H2
InChIKeyIOLZZVXUHJDECS-UHFFFAOYSA-N
MW374.08 g/mol
LogP0.65
Rot. Bonds5

About 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide

5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide (PubChem CID 158759435) has the molecular formula C9H18Br2N4O2 and a molecular weight of 374.08 g/mol. Its IUPAC name is 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide.

Molecular Properties

Compound Name5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide
PubChem CID158759435
Molecular FormulaC9H18Br2N4O2
Molecular Weight374.08 g/mol
Exact Mass371.98
IUPAC Name5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide
SMILESBr.CN(C)CCCNc1ncc(Br)c(=O)[nH]1.O
InChIInChI=1S/C9H15BrN4O.BrH.H2O/c1-14(2)5-3-4-11-9-12-6-7(10)8(15)13-9;;/h6H,3-5H2,1-2H3,(H2,11,12,13,15);1H;1H2
InChIKeyIOLZZVXUHJDECS-UHFFFAOYSA-N
XLogP0.65
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide?
The IUPAC name of 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide (CID 158759435) is 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide.
What is the SMILES notation for 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide?
The canonical SMILES for 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide is Br.CN(C)CCCNc1ncc(Br)c(=O)[nH]1.O.
What is the InChIKey of 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide?
The InChIKey is IOLZZVXUHJDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O.BrH.H2O/c1-14(2)5-3-4-11-9-12-6-7(10)8(15)13-9;;/h6H,3-5H2,1-2H3,(H2,11,12,13,15);1H;1H2.
What are the key properties of 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide?
5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide has a molecular weight of 374.08 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(dimethylamino)propylamino]-1H-pyrimidin-6-one;hydrate;hydrobromide is sourced from PubChem (CID 158759435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).