2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide

C22H31N5O2 — CID 34907773

IUPAC2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
SMILESCc1cc(N2CCN(CC(=O)NCCOc3ccccc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H31N5O2/c1-17(2)22-24-18(3)15-20(25-22)27-12-10-26(11-13-27)16-21(28)23-9-14-29-19-7-5-4-6-8-19/h4-8,15,17H,9-14,16H2,1-3H3,(H,23,28)
InChIKeyZDRNKWUSZXFKII-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.23
Rot. Bonds8

About 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide

2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 34907773) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
PubChem CID34907773
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
SMILESCc1cc(N2CCN(CC(=O)NCCOc3ccccc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H31N5O2/c1-17(2)22-24-18(3)15-20(25-22)27-12-10-26(11-13-27)16-21(28)23-9-14-29-19-7-5-4-6-8-19/h4-8,15,17H,9-14,16H2,1-3H3,(H,23,28)
InChIKeyZDRNKWUSZXFKII-UHFFFAOYSA-N
XLogP2.23
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-{2-Amino-6-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-pyrimidin-4-ylmethyl}-piperidin-2-one
CID 12134985
4-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 44407308
N-(cyclopropylmethyl)-2-[2-(2-methoxyphenyl)ethyl-methylamino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 148916671
N-(cyclopropylmethyl)-2-[methyl-[2-(2-phenoxyphenyl)ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321112
1-(4-Ethoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (2-ethoxy-phenyl)-amide
CID 644972
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (4-phenoxy-phenyl)-amide
CID 647340
4-(4-Methyl-6-phenoxypyrimidin-2-yl)morpholine
CID 921200
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (4-methoxy-phenyl)-amide
CID 3223253
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (2-methoxy-phenyl)-amide
CID 3224208
N-(4-((4-(dimethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)-2-phenoxypropanamide
CID 18566664
N-(4-{[4-Methyl-6-(pyrrolidin-1-YL)pyrimidin-2-YL]amino}phenyl)-2-phenoxyacetamide
CID 18566669
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527795

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide (CID 34907773) is 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide is Cc1cc(N2CCN(CC(=O)NCCOc3ccccc3)CC2)nc(C(C)C)n1.
What is the InChIKey of 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is ZDRNKWUSZXFKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-17(2)22-24-18(3)15-20(25-22)27-12-10-26(11-13-27)16-21(28)23-9-14-29-19-7-5-4-6-8-19/h4-8,15,17H,9-14,16H2,1-3H3,(H,23,28).
What are the key properties of 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide?
2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 34907773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).