1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one

C22H28N4O — CID 142290960

IUPAC1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(CC(c2ccccc2)N(C)c2cncnc2C)C1
InChIInChI=1S/C22H28N4O/c1-4-22(27)26-12-8-9-18(15-26)13-20(19-10-6-5-7-11-19)25(3)21-14-23-16-24-17(21)2/h4-7,10-11,14,16,18,20H,1,8-9,12-13,15H2,2-3H3
InChIKeyGTCFSBPVEVUZDO-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.78
Rot. Bonds6

About 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142290960) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID142290960
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(CC(c2ccccc2)N(C)c2cncnc2C)C1
InChIInChI=1S/C22H28N4O/c1-4-22(27)26-12-8-9-18(15-26)13-20(19-10-6-5-7-11-19)25(3)21-14-23-16-24-17(21)2/h4-7,10-11,14,16,18,20H,1,8-9,12-13,15H2,2-3H3
InChIKeyGTCFSBPVEVUZDO-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one (CID 142290960) is 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(CC(c2ccccc2)N(C)c2cncnc2C)C1.
What is the InChIKey of 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GTCFSBPVEVUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-4-22(27)26-12-8-9-18(15-26)13-20(19-10-6-5-7-11-19)25(3)21-14-23-16-24-17(21)2/h4-7,10-11,14,16,18,20H,1,8-9,12-13,15H2,2-3H3.
What are the key properties of 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 364.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[methyl-(4-methylpyrimidin-5-yl)amino]-2-phenylethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142290960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).