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

C20H25N5O4 — CID 109254635

IUPAC1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CNc2ncc(C(=O)N3CCN(C(C)=O)CC3)cn2)cc1OC
InChIInChI=1S/C20H25N5O4/c1-14(26)24-6-8-25(9-7-24)19(27)16-12-22-20(23-13-16)21-11-15-4-5-17(28-2)18(10-15)29-3/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,21,22,23)
InChIKeyOHURNBWDMMJBCJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.41
Rot. Bonds6

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

1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109254635) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID109254635
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CNc2ncc(C(=O)N3CCN(C(C)=O)CC3)cn2)cc1OC
InChIInChI=1S/C20H25N5O4/c1-14(26)24-6-8-25(9-7-24)19(27)16-12-22-20(23-13-16)21-11-15-4-5-17(28-2)18(10-15)29-3/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,21,22,23)
InChIKeyOHURNBWDMMJBCJ-UHFFFAOYSA-N
XLogP1.41
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155000
[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152614
1-[4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254606
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259114
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261551
[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 109276428
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
1-[4-[2-[(4-methoxyphenyl)methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169022
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 109248678
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258829

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 109254635) is 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is COc1ccc(CNc2ncc(C(=O)N3CCN(C(C)=O)CC3)cn2)cc1OC.
What is the InChIKey of 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is OHURNBWDMMJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14(26)24-6-8-25(9-7-24)19(27)16-12-22-20(23-13-16)21-11-15-4-5-17(28-2)18(10-15)29-3/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 399.45 g/mol, XLogP of 1.41, 6 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-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109254635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).