methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate

C12H17N3O5 — CID 43409264

IUPACmethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C12H17N3O5/c1-6(2)10(11(18)20-3)14-8(16)4-7-5-9(17)15-12(19)13-7/h5-6,10H,4H2,1-3H3,(H,14,16)(H2,13,15,17,19)
InChIKeyPTWJVBMTEQFMOX-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.08
Rot. Bonds5

About methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 43409264) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate
PubChem CID43409264
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C12H17N3O5/c1-6(2)10(11(18)20-3)14-8(16)4-7-5-9(17)15-12(19)13-7/h5-6,10H,4H2,1-3H3,(H,14,16)(H2,13,15,17,19)
InChIKeyPTWJVBMTEQFMOX-UHFFFAOYSA-N
XLogP-1.08
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.08
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]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate (CID 43409264) is methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)C.
What is the InChIKey of methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is PTWJVBMTEQFMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6(2)10(11(18)20-3)14-8(16)4-7-5-9(17)15-12(19)13-7/h5-6,10H,4H2,1-3H3,(H,14,16)(H2,13,15,17,19).
What are the key properties of methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 283.28 g/mol, XLogP of -1.08, 5 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]-3-methylbutanoate is sourced from PubChem (CID 43409264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).