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

C14H21BrN2O4 — CID 145172895

IUPAC2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
SMILESCc1[nH]c(=O)n([C@H](C(=O)OCC(C)C)C(C)C)c(=O)c1Br
InChIInChI=1S/C14H21BrN2O4/c1-7(2)6-21-13(19)11(8(3)4)17-12(18)10(15)9(5)16-14(17)20/h7-8,11H,6H2,1-5H3,(H,16,20)/t11-/m0/s1
InChIKeyDJRLRNIWIGGNCO-NSHDSACASA-N
MW361.24 g/mol
LogP2.00
Rot. Bonds5

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

2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate (PubChem CID 145172895) has the molecular formula C14H21BrN2O4 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
PubChem CID145172895
Molecular FormulaC14H21BrN2O4
Molecular Weight361.24 g/mol
Exact Mass360.07
IUPAC Name2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
SMILESCc1[nH]c(=O)n([C@H](C(=O)OCC(C)C)C(C)C)c(=O)c1Br
InChIInChI=1S/C14H21BrN2O4/c1-7(2)6-21-13(19)11(8(3)4)17-12(18)10(15)9(5)16-14(17)20/h7-8,11H,6H2,1-5H3,(H,16,20)/t11-/m0/s1
InChIKeyDJRLRNIWIGGNCO-NSHDSACASA-N
XLogP2.00
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
The IUPAC name of 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate (CID 145172895) is 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate is Cc1[nH]c(=O)n([C@H](C(=O)OCC(C)C)C(C)C)c(=O)c1Br.
What is the InChIKey of 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
The InChIKey is DJRLRNIWIGGNCO-NSHDSACASA-N. The full InChI is InChI=1S/C14H21BrN2O4/c1-7(2)6-21-13(19)11(8(3)4)17-12(18)10(15)9(5)16-14(17)20/h7-8,11H,6H2,1-5H3,(H,16,20)/t11-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate?
2-methylpropyl (2S)-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 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate is sourced from PubChem (CID 145172895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).