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

C25H30N6O4S — CID 22378852

IUPACN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C25H30N6O4S/c1-17-22(27-14-13-26-18(2)32)30-24(19-7-5-4-6-8-19)31-23(17)28-15-16-29-25(33)20-9-11-21(12-10-20)36(3,34)35/h4-12H,13-16H2,1-3H3,(H,26,32)(H,29,33)(H2,27,28,30,31)
InChIKeyADHUEIFULHQRGK-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.25
Rot. Bonds11

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

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide (PubChem CID 22378852) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide
PubChem CID22378852
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C25H30N6O4S/c1-17-22(27-14-13-26-18(2)32)30-24(19-7-5-4-6-8-19)31-23(17)28-15-16-29-25(33)20-9-11-21(12-10-20)36(3,34)35/h4-12H,13-16H2,1-3H3,(H,26,32)(H,29,33)(H2,27,28,30,31)
InChIKeyADHUEIFULHQRGK-UHFFFAOYSA-N
XLogP2.25
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide
CID 68537128
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 22353404
(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide
CID 22378945
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 22353370
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22379033
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 22378817
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 22378882
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
CID 22379232
N-[2-[[6-chloro-5-methyl-2-(4-methylphenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 142259333
N-[2-[(6-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 10108600
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68569057
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide (CID 22378852) is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide is CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide?
The InChIKey is ADHUEIFULHQRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-17-22(27-14-13-26-18(2)32)30-24(19-7-5-4-6-8-19)31-23(17)28-15-16-29-25(33)20-9-11-21(12-10-20)36(3,34)35/h4-12H,13-16H2,1-3H3,(H,26,32)(H,29,33)(H2,27,28,30,31).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide?
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide has a molecular weight of 510.62 g/mol, XLogP of 2.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-methylsulfonylbenzamide is sourced from PubChem (CID 22378852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).