1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone

C26H29ClN4O — CID 4193737

IUPAC1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)C(Cl)c3ccccc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C26H29ClN4O/c1-3-23-22(18-20-10-6-4-7-11-20)25(29-19(2)28-23)30-14-16-31(17-15-30)26(32)24(27)21-12-8-5-9-13-21/h4-13,24H,3,14-18H2,1-2H3
InChIKeyZMZUDNNKXMKJIO-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.57
Rot. Bonds6

About 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone

1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone (PubChem CID 4193737) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
PubChem CID4193737
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)C(Cl)c3ccccc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C26H29ClN4O/c1-3-23-22(18-20-10-6-4-7-11-20)25(29-19(2)28-23)30-14-16-31(17-15-30)26(32)24(27)21-12-8-5-9-13-21/h4-13,24H,3,14-18H2,1-2H3
InChIKeyZMZUDNNKXMKJIO-UHFFFAOYSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 93113752
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
CID 1027496
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 1029573
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 42775208
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 3592380

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone?
The IUPAC name of 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone (CID 4193737) is 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone.
What is the SMILES notation for 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone?
The canonical SMILES for 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone is CCc1nc(C)nc(N2CCN(C(=O)C(Cl)c3ccccc3)CC2)c1Cc1ccccc1.
What is the InChIKey of 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone?
The InChIKey is ZMZUDNNKXMKJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O/c1-3-23-22(18-20-10-6-4-7-11-20)25(29-19(2)28-23)30-14-16-31(17-15-30)26(32)24(27)21-12-8-5-9-13-21/h4-13,24H,3,14-18H2,1-2H3.
What are the key properties of 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone?
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone has a molecular weight of 449.00 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone is sourced from PubChem (CID 4193737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).