1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

C19H23N5O4 — CID 109254702

IUPAC1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCN(C(C)=O)CC3)cn2)cc1OC
InChIInChI=1S/C19H23N5O4/c1-13(25)23-6-8-24(9-7-23)18(26)14-11-20-19(21-12-14)22-15-4-5-16(27-2)17(10-15)28-3/h4-5,10-12H,6-9H2,1-3H3,(H,20,21,22)
InChIKeyZMZUVKWUAGSTJC-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.54
Rot. Bonds5

About 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109254702) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID109254702
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCN(C(C)=O)CC3)cn2)cc1OC
InChIInChI=1S/C19H23N5O4/c1-13(25)23-6-8-24(9-7-23)18(26)14-11-20-19(21-12-14)22-15-4-5-16(27-2)17(10-15)28-3/h4-5,10-12H,6-9H2,1-3H3,(H,20,21,22)
InChIKeyZMZUVKWUAGSTJC-UHFFFAOYSA-N
XLogP1.54
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254635
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
[6-(3,4-dimethoxyanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152644
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254066
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250025
[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 109254702) is 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is COc1ccc(Nc2ncc(C(=O)N3CCN(C(C)=O)CC3)cn2)cc1OC.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ZMZUVKWUAGSTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-13(25)23-6-8-24(9-7-23)18(26)14-11-20-19(21-12-14)22-15-4-5-16(27-2)17(10-15)28-3/h4-5,10-12H,6-9H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 385.42 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109254702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).