2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide

C20H25N5O4 — CID 71794803

IUPAC2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(N2CCN(C)CC2)ncn1
InChIInChI=1S/C20H25N5O4/c1-14(26)15-4-5-16(17(10-15)28-3)29-12-20(27)23-18-11-19(22-13-21-18)25-8-6-24(2)7-9-25/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,22,23,27)
InChIKeyIKTSTFBBVOZANY-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.46
Rot. Bonds7

About 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide

2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide (PubChem CID 71794803) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
PubChem CID71794803
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(N2CCN(C)CC2)ncn1
InChIInChI=1S/C20H25N5O4/c1-14(26)15-4-5-16(17(10-15)28-3)29-12-20(27)23-18-11-19(22-13-21-18)25-8-6-24(2)7-9-25/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,22,23,27)
InChIKeyIKTSTFBBVOZANY-UHFFFAOYSA-N
XLogP1.46
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide (CID 71794803) is 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide is COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(N2CCN(C)CC2)ncn1.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide?
The InChIKey is IKTSTFBBVOZANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14(26)15-4-5-16(17(10-15)28-3)29-12-20(27)23-18-11-19(22-13-21-18)25-8-6-24(2)7-9-25/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,22,23,27).
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide?
2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide has a molecular weight of 399.45 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 71794803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).