N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide

C22H29N7O4 — CID 22379236

IUPACN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
SMILESCC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(CCO)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H29N7O4/c1-16(31)23-7-8-24-18-15-19(26-20(25-18)17-5-3-2-4-6-17)27-21(32)22(33)29-11-9-28(10-12-29)13-14-30/h2-6,15,30H,7-14H2,1H3,(H,23,31)(H2,24,25,26,27,32)
InChIKeyVOUACUGDMFUNOS-UHFFFAOYSA-N
MW455.52 g/mol
LogP-0.23
Rot. Bonds8

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 22379236) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID22379236
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
SMILESCC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(CCO)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H29N7O4/c1-16(31)23-7-8-24-18-15-19(26-20(25-18)17-5-3-2-4-6-17)27-21(32)22(33)29-11-9-28(10-12-29)13-14-30/h2-6,15,30H,7-14H2,1H3,(H,23,31)(H2,24,25,26,27,32)
InChIKeyVOUACUGDMFUNOS-UHFFFAOYSA-N
XLogP-0.23
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 22378844
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide
CID 68534819
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 22379084
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide
CID 22378710
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22378930
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22378889
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide
CID 22379172
N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide
CID 68535301
N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378880
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
CID 68534672
N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68535268
N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378739

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide (CID 22379236) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide is CC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(CCO)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is VOUACUGDMFUNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-16(31)23-7-8-24-18-15-19(26-20(25-18)17-5-3-2-4-6-17)27-21(32)22(33)29-11-9-28(10-12-29)13-14-30/h2-6,15,30H,7-14H2,1H3,(H,23,31)(H2,24,25,26,27,32).
What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide?
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 455.52 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 22379236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).