furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

C21H22N4O2 — CID 53139979

IUPACfuran-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cccc(Nc2nccc(C3CCCN(C(=O)c4ccco4)C3)n2)c1
InChIInChI=1S/C21H22N4O2/c1-15-5-2-7-17(13-15)23-21-22-10-9-18(24-21)16-6-3-11-25(14-16)20(26)19-8-4-12-27-19/h2,4-5,7-10,12-13,16H,3,6,11,14H2,1H3,(H,22,23,24)
InChIKeyCAGZEJGMWLXMDK-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.14
Rot. Bonds4

About furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 53139979) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID53139979
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namefuran-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cccc(Nc2nccc(C3CCCN(C(=O)c4ccco4)C3)n2)c1
InChIInChI=1S/C21H22N4O2/c1-15-5-2-7-17(13-15)23-21-22-10-9-18(24-21)16-6-3-11-25(14-16)20(26)19-8-4-12-27-19/h2,4-5,7-10,12-13,16H,3,6,11,14H2,1H3,(H,22,23,24)
InChIKeyCAGZEJGMWLXMDK-UHFFFAOYSA-N
XLogP4.14
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 53139979) is furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cccc(Nc2nccc(C3CCCN(C(=O)c4ccco4)C3)n2)c1.
What is the InChIKey of furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is CAGZEJGMWLXMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-5-2-7-17(13-15)23-21-22-10-9-18(24-21)16-6-3-11-25(14-16)20(26)19-8-4-12-27-19/h2,4-5,7-10,12-13,16H,3,6,11,14H2,1H3,(H,22,23,24).
What are the key properties of furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53139979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).