(4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone

C21H26N4O — CID 109361237

IUPAC(4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C21H26N4O/c1-3-11-22-20-15-19(23-16(2)24-20)21(26)25-12-9-18(10-13-25)14-17-7-5-4-6-8-17/h3-8,15,18H,1,9-14H2,2H3,(H,22,23,24)
InChIKeyBCQULLNZSIEQRR-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.48
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone (PubChem CID 109361237) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone
PubChem CID109361237
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C21H26N4O/c1-3-11-22-20-15-19(23-16(2)24-20)21(26)25-12-9-18(10-13-25)14-17-7-5-4-6-8-17/h3-8,15,18H,1,9-14H2,2H3,(H,22,23,24)
InChIKeyBCQULLNZSIEQRR-UHFFFAOYSA-N
XLogP3.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperidin-1-yl)-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202348
(4-benzylpiperidin-1-yl)-[5-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109180504
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364262
[4-(2-fluorophenyl)piperazin-1-yl]-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109361222
1-(4-benzylpiperidin-1-yl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]ethanone
CID 133342486
(4-benzylpiperidin-1-yl)-[5-(prop-2-enylamino)-3-pyridinyl]methanone
CID 109224224
(4-benzylpiperidin-1-yl)-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365399
1-(4-benzylpiperidin-1-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethanone
CID 133342559
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367609

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone (CID 109361237) is (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone is C=CCNc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nc(C)n1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The InChIKey is BCQULLNZSIEQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-11-22-20-15-19(23-16(2)24-20)21(26)25-12-9-18(10-13-25)14-17-7-5-4-6-8-17/h3-8,15,18H,1,9-14H2,2H3,(H,22,23,24).
What are the key properties of (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone has a molecular weight of 350.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109361237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).