N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide

C25H29ClN6O2 — CID 22353297

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)Cc2ccccc2C)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H29ClN6O2/c1-17-5-3-4-6-20(17)15-24(34)30-14-13-29-23-16-22(28-12-11-27-18(2)33)31-25(32-23)19-7-9-21(26)10-8-19/h3-10,16H,11-15H2,1-2H3,(H,27,33)(H,30,34)(H2,28,29,31,32)
InChIKeyKMQITTAIPRRAJG-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.42
Rot. Bonds11

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide (PubChem CID 22353297) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide
PubChem CID22353297
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)Cc2ccccc2C)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H29ClN6O2/c1-17-5-3-4-6-20(17)15-24(34)30-14-13-29-23-16-22(28-12-11-27-18(2)33)31-25(32-23)19-7-9-21(26)10-8-19/h3-10,16H,11-15H2,1-2H3,(H,27,33)(H,30,34)(H2,28,29,31,32)
InChIKeyKMQITTAIPRRAJG-UHFFFAOYSA-N
XLogP3.42
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide (CID 22353297) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide is CC(=O)NCCNc1cc(NCCNC(=O)Cc2ccccc2C)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide?
The InChIKey is KMQITTAIPRRAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-17-5-3-4-6-20(17)15-24(34)30-14-13-29-23-16-22(28-12-11-27-18(2)33)31-25(32-23)19-7-9-21(26)10-8-19/h3-10,16H,11-15H2,1-2H3,(H,27,33)(H,30,34)(H2,28,29,31,32).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide?
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide has a molecular weight of 481.00 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 22353297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).