(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone

C25H27ClN4O2 — CID 4193486

IUPAC(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H27ClN4O2/c1-17-23(15-19-7-9-22(32-3)10-8-19)24(28-18(2)27-17)29-11-13-30(14-12-29)25(31)20-5-4-6-21(26)16-20/h4-10,16H,11-15H2,1-3H3
InChIKeyQYILWZFTNGXSPW-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.31
Rot. Bonds5

About (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 4193486) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID4193486
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H27ClN4O2/c1-17-23(15-19-7-9-22(32-3)10-8-19)24(28-18(2)27-17)29-11-13-30(14-12-29)25(31)20-5-4-6-21(26)16-20/h4-10,16H,11-15H2,1-3H3
InChIKeyQYILWZFTNGXSPW-UHFFFAOYSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 4193486) is (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is QYILWZFTNGXSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-17-23(15-19-7-9-22(32-3)10-8-19)24(28-18(2)27-17)29-11-13-30(14-12-29)25(31)20-5-4-6-21(26)16-20/h4-10,16H,11-15H2,1-3H3.
What are the key properties of (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 450.97 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 4193486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).