N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide

C23H28ClN7O — CID 69347520

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(C)CC2CC(=O)NC(C)c2ccc(Cl)cc2)nc(-n2ccnc2)n1
InChIInChI=1S/C23H28ClN7O/c1-16-12-21(28-23(26-16)30-9-8-25-15-30)31-11-10-29(3)14-20(31)13-22(32)27-17(2)18-4-6-19(24)7-5-18/h4-9,12,15,17,20H,10-11,13-14H2,1-3H3,(H,27,32)
InChIKeyRXUSXSHMLBOGST-UHFFFAOYSA-N
MW453.98 g/mol
LogP3.01
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide

N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide (PubChem CID 69347520) has the molecular formula C23H28ClN7O and a molecular weight of 453.98 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
PubChem CID69347520
Molecular FormulaC23H28ClN7O
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(C)CC2CC(=O)NC(C)c2ccc(Cl)cc2)nc(-n2ccnc2)n1
InChIInChI=1S/C23H28ClN7O/c1-16-12-21(28-23(26-16)30-9-8-25-15-30)31-11-10-29(3)14-20(31)13-22(32)27-17(2)18-4-6-19(24)7-5-18/h4-9,12,15,17,20H,10-11,13-14H2,1-3H3,(H,27,32)
InChIKeyRXUSXSHMLBOGST-UHFFFAOYSA-N
XLogP3.01
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide (CID 69347520) is N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide is Cc1cc(N2CCN(C)CC2CC(=O)NC(C)c2ccc(Cl)cc2)nc(-n2ccnc2)n1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide?
The InChIKey is RXUSXSHMLBOGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O/c1-16-12-21(28-23(26-16)30-9-8-25-15-30)31-11-10-29(3)14-20(31)13-22(32)27-17(2)18-4-6-19(24)7-5-18/h4-9,12,15,17,20H,10-11,13-14H2,1-3H3,(H,27,32).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide?
N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide has a molecular weight of 453.98 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide is sourced from PubChem (CID 69347520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).