N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide

C18H22N6O2 — CID 112914764

IUPACN-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc(N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H22N6O2/c1-13-11-17(21-16-5-3-15(4-6-16)20-14(2)26)22-18(19-13)24-9-7-23(12-25)8-10-24/h3-6,11-12H,7-10H2,1-2H3,(H,20,26)(H,19,21,22)
InChIKeyJGUNLMCUZWMRMM-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.77
Rot. Bonds5

About N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112914764) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112914764
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc(N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H22N6O2/c1-13-11-17(21-16-5-3-15(4-6-16)20-14(2)26)22-18(19-13)24-9-7-23(12-25)8-10-24/h3-6,11-12H,7-10H2,1-2H3,(H,20,26)(H,19,21,22)
InChIKeyJGUNLMCUZWMRMM-UHFFFAOYSA-N
XLogP1.77
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914776
4-(4-anilino-6-methylpyrimidin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 22585325
2-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 53047890
1-[4-[4-(3,4-dichloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915095
4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914801
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915082
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121090382
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805
N-[4-[[4-(4-formylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326521
2-ethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 121090365

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (CID 112914764) is N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cc(C)nc(N3CCN(C=O)CC3)n2)cc1.
What is the InChIKey of N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is JGUNLMCUZWMRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13-11-17(21-16-5-3-15(4-6-16)20-14(2)26)22-18(19-13)24-9-7-23(12-25)8-10-24/h3-6,11-12H,7-10H2,1-2H3,(H,20,26)(H,19,21,22).
What are the key properties of N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 354.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112914764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).