methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

C10H14BrN3O3 — CID 136956437

IUPACmethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C10H14BrN3O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,1-3H3,(H2,12,13,14,15)
InChIKeyQBLDWTNQEMLETE-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.14
Rot. Bonds4

About methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 136956437) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID136956437
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C10H14BrN3O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,1-3H3,(H2,12,13,14,15)
InChIKeyQBLDWTNQEMLETE-UHFFFAOYSA-N
XLogP1.14
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate with MolForge

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Related Compounds

5-bromo-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824076
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956087
ethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956411
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956435
methyl 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956438
5-bromo-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956778
5-bromo-4-[(1-methoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956801
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958666
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958668
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136975059
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007502
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007547

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (CID 136956437) is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nc[nH]c(=O)c1Br)C(C)C.
What is the InChIKey of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is QBLDWTNQEMLETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,1-3H3,(H2,12,13,14,15).
What are the key properties of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 304.14 g/mol, XLogP of 1.14, 4 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]-3-methylbutanoate is sourced from PubChem (CID 136956437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).