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

C21H26N4O2 — CID 53139980

IUPAC[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1cccc(Nc2nccc(C3CCCN(C(=O)C4CCCO4)C3)n2)c1
InChIInChI=1S/C21H26N4O2/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/h2,5,7,9-10,13,16,19H,3-4,6,8,11-12,14H2,1H3,(H,22,23,24)
InChIKeyVAFYQJFYINYYFZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.41
Rot. Bonds4

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

[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 53139980) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
PubChem CID53139980
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1cccc(Nc2nccc(C3CCCN(C(=O)C4CCCO4)C3)n2)c1
InChIInChI=1S/C21H26N4O2/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/h2,5,7,9-10,13,16,19H,3-4,6,8,11-12,14H2,1H3,(H,22,23,24)
InChIKeyVAFYQJFYINYYFZ-UHFFFAOYSA-N
XLogP3.41
TPSA67.35 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone (CID 53139980) is [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone is Cc1cccc(Nc2nccc(C3CCCN(C(=O)C4CCCO4)C3)n2)c1.
What is the InChIKey of [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is VAFYQJFYINYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/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/h2,5,7,9-10,13,16,19H,3-4,6,8,11-12,14H2,1H3,(H,22,23,24).
What are the key properties of [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
[3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 366.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 53139980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).