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

C12H18N4O3 — CID 135762196

IUPACmethyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(N2CCN(C)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-15-3-5-16(6-4-15)12-13-9(7-10(17)14-12)8-11(18)19-2/h7H,3-6,8H2,1-2H3,(H,13,14,17)
InChIKeyNDNYYQLYLJYDAT-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.76
Rot. Bonds3

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

methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135762196) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135762196
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Namemethyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(N2CCN(C)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-15-3-5-16(6-4-15)12-13-9(7-10(17)14-12)8-11(18)19-2/h7H,3-6,8H2,1-2H3,(H,13,14,17)
InChIKeyNDNYYQLYLJYDAT-UHFFFAOYSA-N
XLogP-0.76
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135762196) is methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(N2CCN(C)CC2)n1.
What is the InChIKey of methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is NDNYYQLYLJYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15-3-5-16(6-4-15)12-13-9(7-10(17)14-12)8-11(18)19-2/h7H,3-6,8H2,1-2H3,(H,13,14,17).
What are the key properties of methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 266.30 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135762196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).