tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate

C14H21BrN2O4 — CID 122640299

IUPACtert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
SMILESCc1[nH]c(=O)n(C(C(=O)OC(C)(C)C)C(C)C)c(=O)c1Br
InChIInChI=1S/C14H21BrN2O4/c1-7(2)10(12(19)21-14(4,5)6)17-11(18)9(15)8(3)16-13(17)20/h7,10H,1-6H3,(H,16,20)
InChIKeySALOIVVXTDYTQR-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate

tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate (PubChem CID 122640299) has the molecular formula C14H21BrN2O4 and a molecular weight of 361.24 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
PubChem CID122640299
Molecular FormulaC14H21BrN2O4
Molecular Weight361.24 g/mol
Exact Mass360.07
IUPAC Nametert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
SMILESCc1[nH]c(=O)n(C(C(=O)OC(C)(C)C)C(C)C)c(=O)c1Br
InChIInChI=1S/C14H21BrN2O4/c1-7(2)10(12(19)21-14(4,5)6)17-11(18)9(15)8(3)16-13(17)20/h7,10H,1-6H3,(H,16,20)
InChIKeySALOIVVXTDYTQR-UHFFFAOYSA-N
XLogP2.15
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
The IUPAC name of tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate (CID 122640299) is tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate is Cc1[nH]c(=O)n(C(C(=O)OC(C)(C)C)C(C)C)c(=O)c1Br.
What is the InChIKey of tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
The InChIKey is SALOIVVXTDYTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4/c1-7(2)10(12(19)21-14(4,5)6)17-11(18)9(15)8(3)16-13(17)20/h7,10H,1-6H3,(H,16,20).
What are the key properties of tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate has a molecular weight of 361.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate is sourced from PubChem (CID 122640299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).