(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone

C22H29N5O — CID 109302082

IUPAC(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESCN1CCN(c2nccc(C(=O)N3CCC(Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C22H29N5O/c1-25-13-15-27(16-14-25)22-23-10-7-20(24-22)21(28)26-11-8-19(9-12-26)17-18-5-3-2-4-6-18/h2-7,10,19H,8-9,11-17H2,1H3
InChIKeyHNIYMKKHHQTCTG-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.32
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone (PubChem CID 109302082) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone
PubChem CID109302082
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESCN1CCN(c2nccc(C(=O)N3CCC(Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C22H29N5O/c1-25-13-15-27(16-14-25)22-23-10-7-20(24-22)21(28)26-11-8-19(9-12-26)17-18-5-3-2-4-6-18/h2-7,10,19H,8-9,11-17H2,1H3
InChIKeyHNIYMKKHHQTCTG-UHFFFAOYSA-N
XLogP2.32
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297729
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025
[2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302241
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
(4-benzylpiperidin-1-yl)-[2-[butyl(methyl)amino]pyrimidin-4-yl]methanone
CID 109312199
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
[4-(4-benzylpiperidin-1-yl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205137
(4-benzylpiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)-2-pyridinyl]methanone
CID 109205317
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9445663
(4-methylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109302257
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297509
(4-benzylpiperidin-1-yl)-[4-(N-methylanilino)-2-pyridinyl]methanone
CID 109217921

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone (CID 109302082) is (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone is CN1CCN(c2nccc(C(=O)N3CCC(Cc4ccccc4)CC3)n2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The InChIKey is HNIYMKKHHQTCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-25-13-15-27(16-14-25)22-23-10-7-20(24-22)21(28)26-11-8-19(9-12-26)17-18-5-3-2-4-6-18/h2-7,10,19H,8-9,11-17H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone has a molecular weight of 379.51 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109302082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).