(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one

C23H29N3O — CID 45211994

IUPAC(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one
SMILESCc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)/C=C/C(C)C)C2)c1
InChIInChI=1S/C23H29N3O/c1-16(2)10-11-22(27)26-12-6-9-20(15-26)23-21(14-24-18(4)25-23)19-8-5-7-17(3)13-19/h5,7-8,10-11,13-14,16,20H,6,9,12,15H2,1-4H3/b11-10+
InChIKeyPYJHIXKTWUSJRO-ZHACJKMWSA-N
MW363.51 g/mol
LogP4.68
Rot. Bonds4

About (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one

(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one (PubChem CID 45211994) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one
PubChem CID45211994
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one
SMILESCc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)/C=C/C(C)C)C2)c1
InChIInChI=1S/C23H29N3O/c1-16(2)10-11-22(27)26-12-6-9-20(15-26)23-21(14-24-18(4)25-23)19-8-5-7-17(3)13-19/h5,7-8,10-11,13-14,16,20H,6,9,12,15H2,1-4H3/b11-10+
InChIKeyPYJHIXKTWUSJRO-ZHACJKMWSA-N
XLogP4.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 45190662
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 42162188
1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 45178854
(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 45189466
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 26354732
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
(3-ethyl-1-methylpyrazol-5-yl)-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45190133
3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 42238811
[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 42190336
methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42449507
2-methyl-5-(3-methylphenyl)-4-piperidin-3-ylpyrimidine
CID 118760474
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one (CID 45211994) is (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one is Cc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)/C=C/C(C)C)C2)c1.
What is the InChIKey of (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one?
The InChIKey is PYJHIXKTWUSJRO-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H29N3O/c1-16(2)10-11-22(27)26-12-6-9-20(15-26)23-21(14-24-18(4)25-23)19-8-5-7-17(3)13-19/h5,7-8,10-11,13-14,16,20H,6,9,12,15H2,1-4H3/b11-10+.
What are the key properties of (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one?
(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one has a molecular weight of 363.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 45211994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).