4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one

C9H15BrN4O2 — CID 136805762

IUPAC4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESCOCC(N)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H15BrN4O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyTUTZEKSYHFNZGG-UHFFFAOYSA-N
MW291.15 g/mol
LogP0.31
Rot. Bonds6

About 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one

4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136805762) has the molecular formula C9H15BrN4O2 and a molecular weight of 291.15 g/mol. Its IUPAC name is 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136805762
Molecular FormulaC9H15BrN4O2
Molecular Weight291.15 g/mol
Exact Mass290.04
IUPAC Name4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESCOCC(N)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H15BrN4O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyTUTZEKSYHFNZGG-UHFFFAOYSA-N
XLogP0.31
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one (CID 136805762) is 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one is COCC(N)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is TUTZEKSYHFNZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one?
4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 291.15 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136805762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).