1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C25H28N4O3 — CID 110248860

IUPAC1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(c3nc(N)ncc3-c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H28N4O3/c1-31-20-9-5-17(6-10-20)14-23(30)29-13-3-4-19(16-29)24-22(15-27-25(26)28-24)18-7-11-21(32-2)12-8-18/h5-12,15,19H,3-4,13-14,16H2,1-2H3,(H2,26,27,28)
InChIKeyIMUBQLLAOQCTCL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 110248860) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID110248860
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(c3nc(N)ncc3-c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H28N4O3/c1-31-20-9-5-17(6-10-20)14-23(30)29-13-3-4-19(16-29)24-22(15-27-25(26)28-24)18-7-11-21(32-2)12-8-18/h5-12,15,19H,3-4,13-14,16H2,1-2H3,(H2,26,27,28)
InChIKeyIMUBQLLAOQCTCL-UHFFFAOYSA-N
XLogP3.69
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95806568
[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806590
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
CID 110248847
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 129456810
1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 95806485
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809337
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110151694
[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454878
2-(4-fluorophenyl)-1-[3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249679
1-[(3R)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95809899

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 110248860) is 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC(c3nc(N)ncc3-c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is IMUBQLLAOQCTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-31-20-9-5-17(6-10-20)14-23(30)29-13-3-4-19(16-29)24-22(15-27-25(26)28-24)18-7-11-21(32-2)12-8-18/h5-12,15,19H,3-4,13-14,16H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 432.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 110248860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).