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

C11H16BrN3O3 — CID 137007547

IUPACmethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1nc[nH]c(=O)c1Br)C(=O)OC
InChIInChI=1S/C11H16BrN3O3/c1-4-5-11(2,10(17)18-3)15-8-7(12)9(16)14-6-13-8/h6H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyVHQXPEXBEVTCNP-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.68
Rot. Bonds5

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

methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate (PubChem CID 137007547) 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]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
PubChem CID137007547
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1nc[nH]c(=O)c1Br)C(=O)OC
InChIInChI=1S/C11H16BrN3O3/c1-4-5-11(2,10(17)18-3)15-8-7(12)9(16)14-6-13-8/h6H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyVHQXPEXBEVTCNP-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-2-methylpentanoate
CID 136989662
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 136989663
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-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007546
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 137015457
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 137015458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate (CID 137007547) is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate is CCCC(C)(Nc1nc[nH]c(=O)c1Br)C(=O)OC.
What is the InChIKey of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate?
The InChIKey is VHQXPEXBEVTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-4-5-11(2,10(17)18-3)15-8-7(12)9(16)14-6-13-8/h6H,4-5H2,1-3H3,(H2,13,14,15,16).
What are the key properties of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate?
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate has a molecular weight of 318.17 g/mol, XLogP of 1.68, 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]-2-methylpentanoate is sourced from PubChem (CID 137007547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).