1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C19H25N5O4 — CID 112888949

IUPAC1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1cc(Nc2nccc(N3CCN(C(C)=O)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C19H25N5O4/c1-13(25)23-7-9-24(10-8-23)17-5-6-20-19(22-17)21-14-11-15(26-2)18(28-4)16(12-14)27-3/h5-6,11-12H,7-10H2,1-4H3,(H,20,21,22)
InChIKeyXEOMTKYDZWNELH-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.91
Rot. Bonds6

About 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112888949) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112888949
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1cc(Nc2nccc(N3CCN(C(C)=O)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C19H25N5O4/c1-13(25)23-7-9-24(10-8-23)17-5-6-20-19(22-17)21-14-11-15(26-2)18(28-4)16(12-14)27-3/h5-6,11-12H,7-10H2,1-4H3,(H,20,21,22)
InChIKeyXEOMTKYDZWNELH-UHFFFAOYSA-N
XLogP1.91
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112888949) is 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1cc(Nc2nccc(N3CCN(C(C)=O)CC3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XEOMTKYDZWNELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-13(25)23-7-9-24(10-8-23)17-5-6-20-19(22-17)21-14-11-15(26-2)18(28-4)16(12-14)27-3/h5-6,11-12H,7-10H2,1-4H3,(H,20,21,22).
What are the key properties of 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 387.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112888949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).