[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

C27H31N5O2 — CID 90519445

IUPAC[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)ncn2)cc1
InChIInChI=1S/C27H31N5O2/c1-34-24-9-7-21(8-10-24)25-19-26(29-20-28-25)31-13-11-22(12-14-31)27(33)32-17-15-30(16-18-32)23-5-3-2-4-6-23/h2-10,19-20,22H,11-18H2,1H3
InChIKeyIJMMYRBUNFABNQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.72
Rot. Bonds5

About [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 90519445) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID90519445
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)ncn2)cc1
InChIInChI=1S/C27H31N5O2/c1-34-24-9-7-21(8-10-24)25-19-26(29-20-28-25)31-13-11-22(12-14-31)27(33)32-17-15-30(16-18-32)23-5-3-2-4-6-23/h2-10,19-20,22H,11-18H2,1H3
InChIKeyIJMMYRBUNFABNQ-UHFFFAOYSA-N
XLogP3.72
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90519448
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90519441
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90519878
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-phenylpiperidine-4-carboxamide
CID 90519567
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 90519570
cyclopropyl-[4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]methanone
CID 121018196
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90520235
N-(3,5-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062028
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931

Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 90519445) is [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is COc1ccc(-c2cc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)ncn2)cc1.
What is the InChIKey of [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is IJMMYRBUNFABNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-24-9-7-21(8-10-24)25-19-26(29-20-28-25)31-13-11-22(12-14-31)27(33)32-17-15-30(16-18-32)23-5-3-2-4-6-23/h2-10,19-20,22H,11-18H2,1H3.
What are the key properties of [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 457.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 90519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).