methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate

C12H17N3O4 — CID 54942069

IUPACmethyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1cccnc1=O
InChIInChI=1S/C12H17N3O4/c1-14(7-3-5-11(17)19-2)10(16)9-15-8-4-6-13-12(15)18/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyHGSPRNOASXGWHI-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.35
Rot. Bonds6

About methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate

methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate (PubChem CID 54942069) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate
PubChem CID54942069
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1cccnc1=O
InChIInChI=1S/C12H17N3O4/c1-14(7-3-5-11(17)19-2)10(16)9-15-8-4-6-13-12(15)18/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyHGSPRNOASXGWHI-UHFFFAOYSA-N
XLogP-0.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate (CID 54942069) is methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate is COC(=O)CCCN(C)C(=O)Cn1cccnc1=O.
What is the InChIKey of methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The InChIKey is HGSPRNOASXGWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(7-3-5-11(17)19-2)10(16)9-15-8-4-6-13-12(15)18/h4,6,8H,3,5,7,9H2,1-2H3.
What are the key properties of methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate has a molecular weight of 267.28 g/mol, XLogP of -0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 54942069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).