4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

C22H23N5O2 — CID 112936593

IUPAC4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccccc1Nc1nc(-c2ccccc2)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C22H23N5O2/c1-29-20-10-6-5-9-18(20)23-22-24-19(17-7-3-2-4-8-17)15-21(25-22)27-13-11-26(16-28)12-14-27/h2-10,15-16H,11-14H2,1H3,(H,23,24,25)
InChIKeyZPJKQDZWKVGUMN-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.17
Rot. Bonds6

About 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112936593) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112936593
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccccc1Nc1nc(-c2ccccc2)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C22H23N5O2/c1-29-20-10-6-5-9-18(20)23-22-24-19(17-7-3-2-4-8-17)15-21(25-22)27-13-11-26(16-28)12-14-27/h2-10,15-16H,11-14H2,1H3,(H,23,24,25)
InChIKeyZPJKQDZWKVGUMN-UHFFFAOYSA-N
XLogP3.17
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-4-phenyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112934541
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
N-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936317
N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936261
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936248
N-(2-bromophenyl)-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934190
N-(2-fluorophenyl)-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934156
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914586

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112936593) is 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is COc1ccccc1Nc1nc(-c2ccccc2)cc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is ZPJKQDZWKVGUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-20-10-6-5-9-18(20)23-22-24-19(17-7-3-2-4-8-17)15-21(25-22)27-13-11-26(16-28)12-14-27/h2-10,15-16H,11-14H2,1H3,(H,23,24,25).
What are the key properties of 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 389.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112936593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).