1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone

C27H32N4OS — CID 1029573

IUPAC1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)CSc3ccccc3)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C27H32N4OS/c1-4-25-24(18-22-12-10-20(2)11-13-22)27(29-21(3)28-25)31-16-14-30(15-17-31)26(32)19-33-23-8-6-5-7-9-23/h5-13H,4,14-19H2,1-3H3
InChIKeyVEPWCXZQNJOUCI-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.69
Rot. Bonds7

About 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 1029573) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID1029573
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC Name1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)CSc3ccccc3)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C27H32N4OS/c1-4-25-24(18-22-12-10-20(2)11-13-22)27(29-21(3)28-25)31-16-14-30(15-17-31)26(32)19-33-23-8-6-5-7-9-23/h5-13H,4,14-19H2,1-3H3
InChIKeyVEPWCXZQNJOUCI-UHFFFAOYSA-N
XLogP4.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone with MolForge

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Related Compounds

1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 42775080
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
CID 42777478
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3438221
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156
2-methoxy-1-[4-[6-(methoxymethyl)-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 42811120
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone (CID 1029573) is 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone is CCc1nc(C)nc(N2CCN(C(=O)CSc3ccccc3)CC2)c1Cc1ccc(C)cc1.
What is the InChIKey of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is VEPWCXZQNJOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-4-25-24(18-22-12-10-20(2)11-13-22)27(29-21(3)28-25)31-16-14-30(15-17-31)26(32)19-33-23-8-6-5-7-9-23/h5-13H,4,14-19H2,1-3H3.
What are the key properties of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 460.65 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 1029573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).