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

C21H26N4O2 — CID 110248847

IUPAC[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
SMILESCOc1ccc(-c2cnc(N)nc2C2CCCN(C(=O)C3CCC3)C2)cc1
InChIInChI=1S/C21H26N4O2/c1-27-17-9-7-14(8-10-17)18-12-23-21(22)24-19(18)16-6-3-11-25(13-16)20(26)15-4-2-5-15/h7-10,12,15-16H,2-6,11,13H2,1H3,(H2,22,23,24)
InChIKeyACDBGHINDLPZGU-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.24
Rot. Bonds4

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

[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone (PubChem CID 110248847) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
PubChem CID110248847
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
SMILESCOc1ccc(-c2cnc(N)nc2C2CCCN(C(=O)C3CCC3)C2)cc1
InChIInChI=1S/C21H26N4O2/c1-27-17-9-7-14(8-10-17)18-12-23-21(22)24-19(18)16-6-3-11-25(13-16)20(26)15-4-2-5-15/h7-10,12,15-16H,2-6,11,13H2,1H3,(H2,22,23,24)
InChIKeyACDBGHINDLPZGU-UHFFFAOYSA-N
XLogP3.24
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone (CID 110248847) is [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone is COc1ccc(-c2cnc(N)nc2C2CCCN(C(=O)C3CCC3)C2)cc1.
What is the InChIKey of [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone?
The InChIKey is ACDBGHINDLPZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-17-9-7-14(8-10-17)18-12-23-21(22)24-19(18)16-6-3-11-25(13-16)20(26)15-4-2-5-15/h7-10,12,15-16H,2-6,11,13H2,1H3,(H2,22,23,24).
What are the key properties of [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone?
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone has a molecular weight of 366.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 110248847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).