(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone

C23H31N5O — CID 109309443

IUPAC(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone
SMILESCCC1CCCCN1c1nccc(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H31N5O/c1-2-20-10-6-7-13-28(20)23-24-12-11-21(25-23)22(29)27-16-14-26(15-17-27)18-19-8-4-3-5-9-19/h3-5,8-9,11-12,20H,2,6-7,10,13-18H2,1H3
InChIKeyHQDSPHOLCIIPPX-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.20
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone (PubChem CID 109309443) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone
PubChem CID109309443
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone
SMILESCCC1CCCCN1c1nccc(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H31N5O/c1-2-20-10-6-7-13-28(20)23-24-12-11-21(25-23)22(29)27-16-14-26(15-17-27)18-19-8-4-3-5-9-19/h3-5,8-9,11-12,20H,2,6-7,10,13-18H2,1H3
InChIKeyHQDSPHOLCIIPPX-UHFFFAOYSA-N
XLogP3.20
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553615
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
(4-benzylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109309444
4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302704
N-cyclopropyl-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109295796
N-(2-tert-butylphenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312487
N-(3-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312492
N-(2,3-dichlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312543
2-(2-ethylpiperidin-1-yl)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304082
N-(2,3-dimethylphenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312478
[4-[4-(2-ethylpiperidin-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109216173
2-(2-ethylpiperidin-1-yl)-N-(2-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109312509

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone (CID 109309443) is (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone is CCC1CCCCN1c1nccc(C(=O)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone?
The InChIKey is HQDSPHOLCIIPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-2-20-10-6-7-13-28(20)23-24-12-11-21(25-23)22(29)27-16-14-26(15-17-27)18-19-8-4-3-5-9-19/h3-5,8-9,11-12,20H,2,6-7,10,13-18H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone has a molecular weight of 393.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109309443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).