[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone

C21H22N4O2 — CID 127036696

IUPAC[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIInChI=1S/C21H22N4O2/c1-14-8-9-19(27-14)18-13-17(23-21(22)24-18)15-6-5-7-16(12-15)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H2,22,23,24)
InChIKeyPBMSGYLASRAPFN-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.92
Rot. Bonds3

About [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone

[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 127036696) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID127036696
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIInChI=1S/C21H22N4O2/c1-14-8-9-19(27-14)18-13-17(23-21(22)24-18)15-6-5-7-16(12-15)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H2,22,23,24)
InChIKeyPBMSGYLASRAPFN-UHFFFAOYSA-N
XLogP3.92
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone (CID 127036696) is [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone is Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1.
What is the InChIKey of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is PBMSGYLASRAPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-8-9-19(27-14)18-13-17(23-21(22)24-18)15-6-5-7-16(12-15)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H2,22,23,24).
What are the key properties of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone?
[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 362.43 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 127036696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).