methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate

C13H19N3O5 — CID 43409737

IUPACmethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-7(2)4-9(12(19)21-3)15-10(17)5-8-6-11(18)16-13(20)14-8/h6-7,9H,4-5H2,1-3H3,(H,15,17)(H2,14,16,18,20)
InChIKeyBXOVLRPMONQJHV-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.69
Rot. Bonds6

About methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate

methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate (PubChem CID 43409737) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate
PubChem CID43409737
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-7(2)4-9(12(19)21-3)15-10(17)5-8-6-11(18)16-13(20)14-8/h6-7,9H,4-5H2,1-3H3,(H,15,17)(H2,14,16,18,20)
InChIKeyBXOVLRPMONQJHV-UHFFFAOYSA-N
XLogP-0.69
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate (CID 43409737) is methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate?
The InChIKey is BXOVLRPMONQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-7(2)4-9(12(19)21-3)15-10(17)5-8-6-11(18)16-13(20)14-8/h6-7,9H,4-5H2,1-3H3,(H,15,17)(H2,14,16,18,20).
What are the key properties of methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate has a molecular weight of 297.31 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 43409737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).