[4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone

C27H30ClN5O2 — CID 90519448

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)ncn2)cc1
InChIInChI=1S/C27H30ClN5O2/c1-35-24-7-5-20(6-8-24)25-18-26(30-19-29-25)32-11-9-21(10-12-32)27(34)33-15-13-31(14-16-33)23-4-2-3-22(28)17-23/h2-8,17-19,21H,9-16H2,1H3
InChIKeyHRXSYCNXGRVEKG-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.37
Rot. Bonds5

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 90519448) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID90519448
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)ncn2)cc1
InChIInChI=1S/C27H30ClN5O2/c1-35-24-7-5-20(6-8-24)25-18-26(30-19-29-25)32-11-9-21(10-12-32)27(34)33-15-13-31(14-16-33)23-4-2-3-22(28)17-23/h2-8,17-19,21H,9-16H2,1H3
InChIKeyHRXSYCNXGRVEKG-UHFFFAOYSA-N
XLogP4.37
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90519445
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 126058914
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
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methanone
CID 121118770
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90519878
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904801

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 90519448) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone is COc1ccc(-c2cc(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)ncn2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is HRXSYCNXGRVEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-35-24-7-5-20(6-8-24)25-18-26(30-19-29-25)32-11-9-21(10-12-32)27(34)33-15-13-31(14-16-33)23-4-2-3-22(28)17-23/h2-8,17-19,21H,9-16H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 492.02 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90519448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).