methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

C11H16BrN3O3 — CID 137015458

IUPACmethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyOTIPLZPQEZLXBR-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 137015458) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID137015458
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyOTIPLZPQEZLXBR-UHFFFAOYSA-N
XLogP1.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956434
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956437
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 136958676
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 136975060
methyl 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 137007542
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007543
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007547
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 137015457
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 137015777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (CID 137015458) is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is OTIPLZPQEZLXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16).
What are the key properties of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate has a molecular weight of 318.17 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 137015458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).