ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate

C13H20N4O3 — CID 137092670

IUPACethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(N2CCNC(C)C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-3-20-13(19)6-10-15-11(7-12(18)16-10)17-5-4-14-9(2)8-17/h7,9,14H,3-6,8H2,1-2H3,(H,15,16,18)
InChIKeySWMBYVVWPDXACG-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.33
Rot. Bonds4

About ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate

ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate (PubChem CID 137092670) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate
PubChem CID137092670
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nameethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(N2CCNC(C)C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-3-20-13(19)6-10-15-11(7-12(18)16-10)17-5-4-14-9(2)8-17/h7,9,14H,3-6,8H2,1-2H3,(H,15,16,18)
InChIKeySWMBYVVWPDXACG-UHFFFAOYSA-N
XLogP-0.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate (CID 137092670) is ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate is CCOC(=O)Cc1nc(N2CCNC(C)C2)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The InChIKey is SWMBYVVWPDXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-20-13(19)6-10-15-11(7-12(18)16-10)17-5-4-14-9(2)8-17/h7,9,14H,3-6,8H2,1-2H3,(H,15,16,18).
What are the key properties of ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate has a molecular weight of 280.33 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-2-yl]acetate is sourced from PubChem (CID 137092670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).