4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

C23H25N5O — CID 112914606

IUPAC4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H25N5O/c1-19-16-22(27-14-12-26(18-29)13-15-27)25-23(24-19)28(21-10-6-3-7-11-21)17-20-8-4-2-5-9-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyLZWUZBQGTPRPFA-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.40
Rot. Bonds6

About 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914606) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914606
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H25N5O/c1-19-16-22(27-14-12-26(18-29)13-15-27)25-23(24-19)28(21-10-6-3-7-11-21)17-20-8-4-2-5-9-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyLZWUZBQGTPRPFA-UHFFFAOYSA-N
XLogP3.40
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-ethylpiperazin-1-yl)-N,6-dimethylpyrimidin-2-amine
CID 112914136
N-ethyl-4-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-N-phenylpyrimidin-2-amine
CID 112923459
ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112917074
N,4-dimethyl-6-(4-methylpiperazin-1-yl)-N-phenylpyrimidin-2-amine
CID 112913848
4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871060
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
N-ethyl-4-(4-ethylpiperazin-1-yl)-6-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 112914294
4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858208
1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194095
N-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-6-methylpyrimidin-2-amine
CID 112918985
4-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914496

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914606) is 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)nc(N(Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is LZWUZBQGTPRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-19-16-22(27-14-12-26(18-29)13-15-27)25-23(24-19)28(21-10-6-3-7-11-21)17-20-8-4-2-5-9-20/h2-11,16,18H,12-15,17H2,1H3.
What are the key properties of 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 387.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).