methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate

C12H17N3O5 — CID 43408766

IUPACmethyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)Cc1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(19)13-6)4-10(17)15-9(5-16)11(18)20-3/h9,16H,4-5H2,1-3H3,(H,15,17)(H,13,14,19)
InChIKeyFFXVEAOLSUIMDF-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.42
Rot. Bonds5

About methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate

methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate (PubChem CID 43408766) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate
PubChem CID43408766
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)Cc1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(19)13-6)4-10(17)15-9(5-16)11(18)20-3/h9,16H,4-5H2,1-3H3,(H,15,17)(H,13,14,19)
InChIKeyFFXVEAOLSUIMDF-UHFFFAOYSA-N
XLogP-1.42
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate (CID 43408766) is methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)Cc1c(C)nc(=O)[nH]c1C.
What is the InChIKey of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate?
The InChIKey is FFXVEAOLSUIMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(19)13-6)4-10(17)15-9(5-16)11(18)20-3/h9,16H,4-5H2,1-3H3,(H,15,17)(H,13,14,19).
What are the key properties of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate has a molecular weight of 283.28 g/mol, XLogP of -1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43408766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).