[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone

C21H27N5O2 — CID 3223330

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCCN(c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-28-19-7-5-18(6-8-19)24-12-14-25(15-13-24)20(27)17-4-2-11-26(16-17)21-22-9-3-10-23-21/h3,5-10,17H,2,4,11-16H2,1H3
InChIKeyXMLPQNNTDDCTQJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.05
Rot. Bonds4

About [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone (PubChem CID 3223330) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
PubChem CID3223330
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCCN(c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-28-19-7-5-18(6-8-19)24-12-14-25(15-13-24)20(27)17-4-2-11-26(16-17)21-22-9-3-10-23-21/h3,5-10,17H,2,4,11-16H2,1H3
InChIKeyXMLPQNNTDDCTQJ-UHFFFAOYSA-N
XLogP2.05
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 95115310
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 29105052
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5309633
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952994
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
(3S)-N'-(4-methoxybenzoyl)-1-pyrimidin-2-ylpiperidine-3-carbohydrazide
CID 7435428
1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30451457
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 92679537
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-3-yl]methanone
CID 6487773

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone (CID 3223330) is [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone is COc1ccc(N2CCN(C(=O)C3CCCN(c4ncccn4)C3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
The InChIKey is XMLPQNNTDDCTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-28-19-7-5-18(6-8-19)24-12-14-25(15-13-24)20(27)17-4-2-11-26(16-17)21-22-9-3-10-23-21/h3,5-10,17H,2,4,11-16H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone is sourced from PubChem (CID 3223330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).