N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide

C24H27ClN6O3 — CID 22378746

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)C(O)c2ccccc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H27ClN6O3/c1-16(32)26-11-12-27-20-15-21(31-23(30-20)18-7-9-19(25)10-8-18)28-13-14-29-24(34)22(33)17-5-3-2-4-6-17/h2-10,15,22,33H,11-14H2,1H3,(H,26,32)(H,29,34)(H2,27,28,30,31)
InChIKeyBWZLEBWDWUHIEY-UHFFFAOYSA-N
MW482.97 g/mol
LogP2.61
Rot. Bonds11

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

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide (PubChem CID 22378746) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide
PubChem CID22378746
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)C(O)c2ccccc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H27ClN6O3/c1-16(32)26-11-12-27-20-15-21(31-23(30-20)18-7-9-19(25)10-8-18)28-13-14-29-24(34)22(33)17-5-3-2-4-6-17/h2-10,15,22,33H,11-14H2,1H3,(H,26,32)(H,29,34)(H2,27,28,30,31)
InChIKeyBWZLEBWDWUHIEY-UHFFFAOYSA-N
XLogP2.61
TPSA128.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.61
H-Bond Donors ≤ 55
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)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide (CID 22378746) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide is CC(=O)NCCNc1cc(NCCNC(=O)C(O)c2ccccc2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide?
The InChIKey is BWZLEBWDWUHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-16(32)26-11-12-27-20-15-21(31-23(30-20)18-7-9-19(25)10-8-18)28-13-14-29-24(34)22(33)17-5-3-2-4-6-17/h2-10,15,22,33H,11-14H2,1H3,(H,26,32)(H,29,34)(H2,27,28,30,31).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide?
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-hydroxy-2-phenylacetamide has a molecular weight of 482.97 g/mol, XLogP of 2.61, 11 rotatable bonds, 5 hydrogen bond donors, and 7 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-hydroxy-2-phenylacetamide is sourced from PubChem (CID 22378746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).