N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide

C25H29ClN6O2S — CID 22378882

IUPACN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)CSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H29ClN6O2S/c1-17-23(29-14-12-27-18(2)33)31-25(19-6-4-3-5-7-19)32-24(17)30-15-13-28-22(34)16-35-21-10-8-20(26)9-11-21/h3-11H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32)
InChIKeyVXOVEJGHIKIKQK-UHFFFAOYSA-N
MW513.07 g/mol
LogP3.97
Rot. Bonds12

About N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 22378882) has the molecular formula C25H29ClN6O2S and a molecular weight of 513.07 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID22378882
Molecular FormulaC25H29ClN6O2S
Molecular Weight513.07 g/mol
Exact Mass512.18
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)CSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H29ClN6O2S/c1-17-23(29-14-12-27-18(2)33)31-25(19-6-4-3-5-7-19)32-24(17)30-15-13-28-22(34)16-35-21-10-8-20(26)9-11-21/h3-11H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32)
InChIKeyVXOVEJGHIKIKQK-UHFFFAOYSA-N
XLogP3.97
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.07
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 22378882) is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)CSc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is VXOVEJGHIKIKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2S/c1-17-23(29-14-12-27-18(2)33)31-25(19-6-4-3-5-7-19)32-24(17)30-15-13-28-22(34)16-35-21-10-8-20(26)9-11-21/h3-11H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 513.07 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 22378882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).