[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone

C29H30N4O2 — CID 4200906

IUPAC[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C29H30N4O2/c1-20-27(19-22-11-13-24(35-3)14-12-22)28(31-21(2)30-20)32-15-17-33(18-16-32)29(34)26-10-6-8-23-7-4-5-9-25(23)26/h4-14H,15-19H2,1-3H3
InChIKeyOFJRXWHGQACWNX-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.81
Rot. Bonds5

About [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone

[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 4200906) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID4200906
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C29H30N4O2/c1-20-27(19-22-11-13-24(35-3)14-12-22)28(31-21(2)30-20)32-15-17-33(18-16-32)29(34)26-10-6-8-23-7-4-5-9-25(23)26/h4-14H,15-19H2,1-3H3
InChIKeyOFJRXWHGQACWNX-UHFFFAOYSA-N
XLogP4.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802089
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 92952929

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone (CID 4200906) is [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone is COc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1.
What is the InChIKey of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is OFJRXWHGQACWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20-27(19-22-11-13-24(35-3)14-12-22)28(31-21(2)30-20)32-15-17-33(18-16-32)29(34)26-10-6-8-23-7-4-5-9-25(23)26/h4-14H,15-19H2,1-3H3.
What are the key properties of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 466.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 4200906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).