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

C30H38N6O2 — CID 68537128

IUPACN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2ccc(C3CCCCC3)cc2)c1C
InChIInChI=1S/C30H38N6O2/c1-21-27(32-18-17-31-22(2)37)35-29(25-11-7-4-8-12-25)36-28(21)33-19-20-34-30(38)26-15-13-24(14-16-26)23-9-5-3-6-10-23/h4,7-8,11-16,23H,3,5-6,9-10,17-20H2,1-2H3,(H,31,37)(H,34,38)(H2,32,33,35,36)
InChIKeyILJOLVPRMPNENU-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.89
Rot. Bonds11

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

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide (PubChem CID 68537128) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide
PubChem CID68537128
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2ccc(C3CCCCC3)cc2)c1C
InChIInChI=1S/C30H38N6O2/c1-21-27(32-18-17-31-22(2)37)35-29(25-11-7-4-8-12-25)36-28(21)33-19-20-34-30(38)26-15-13-24(14-16-26)23-9-5-3-6-10-23/h4,7-8,11-16,23H,3,5-6,9-10,17-20H2,1-2H3,(H,31,37)(H,34,38)(H2,32,33,35,36)
InChIKeyILJOLVPRMPNENU-UHFFFAOYSA-N
XLogP4.89
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.89
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)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide (CID 68537128) is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide is CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2ccc(C3CCCCC3)cc2)c1C.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide?
The InChIKey is ILJOLVPRMPNENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-21-27(32-18-17-31-22(2)37)35-29(25-11-7-4-8-12-25)36-28(21)33-19-20-34-30(38)26-15-13-24(14-16-26)23-9-5-3-6-10-23/h4,7-8,11-16,23H,3,5-6,9-10,17-20H2,1-2H3,(H,31,37)(H,34,38)(H2,32,33,35,36).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide?
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide has a molecular weight of 514.67 g/mol, XLogP of 4.89, 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)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide is sourced from PubChem (CID 68537128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).