N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide

C25H28Cl2N8O2 — CID 22378710

IUPACN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide
SMILESCC(=O)NCCNc1cc(NC(=O)CN2CCN(c3c(Cl)cncc3Cl)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H28Cl2N8O2/c1-17(36)29-7-8-30-21-13-22(33-25(32-21)18-5-3-2-4-6-18)31-23(37)16-34-9-11-35(12-10-34)24-19(26)14-28-15-20(24)27/h2-6,13-15H,7-12,16H2,1H3,(H,29,36)(H2,30,31,32,33,37)
InChIKeyYNPBAYJUQYCCMA-UHFFFAOYSA-N
MW543.46 g/mol
LogP3.15
Rot. Bonds9

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide (PubChem CID 22378710) has the molecular formula C25H28Cl2N8O2 and a molecular weight of 543.46 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide
PubChem CID22378710
Molecular FormulaC25H28Cl2N8O2
Molecular Weight543.46 g/mol
Exact Mass542.17
IUPAC NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide
SMILESCC(=O)NCCNc1cc(NC(=O)CN2CCN(c3c(Cl)cncc3Cl)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H28Cl2N8O2/c1-17(36)29-7-8-30-21-13-22(33-25(32-21)18-5-3-2-4-6-18)31-23(37)16-34-9-11-35(12-10-34)24-19(26)14-28-15-20(24)27/h2-6,13-15H,7-12,16H2,1H3,(H,29,36)(H2,30,31,32,33,37)
InChIKeyYNPBAYJUQYCCMA-UHFFFAOYSA-N
XLogP3.15
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 22379084
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22378930
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22378889
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
CID 68534672
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 22379236
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 22378844
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide
CID 68534819
N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 22378999
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide
CID 22378746
N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22379039
N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide
CID 68535301
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
CID 22378995

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide (CID 22378710) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide is CC(=O)NCCNc1cc(NC(=O)CN2CCN(c3c(Cl)cncc3Cl)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide?
The InChIKey is YNPBAYJUQYCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N8O2/c1-17(36)29-7-8-30-21-13-22(33-25(32-21)18-5-3-2-4-6-18)31-23(37)16-34-9-11-35(12-10-34)24-19(26)14-28-15-20(24)27/h2-6,13-15H,7-12,16H2,1H3,(H,29,36)(H2,30,31,32,33,37).
What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide?
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide has a molecular weight of 543.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22378710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).