4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde

C17H21N5O2 — CID 112888513

IUPAC4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccccc1CNc1nccc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-24-15-5-3-2-4-14(15)12-19-17-18-7-6-16(20-17)22-10-8-21(13-23)9-11-22/h2-7,13H,8-12H2,1H3,(H,18,19,20)
InChIKeyMHYJIHOIBMOTGE-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.38
Rot. Bonds6

About 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112888513) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112888513
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccccc1CNc1nccc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-24-15-5-3-2-4-14(15)12-19-17-18-7-6-16(20-17)22-10-8-21(13-23)9-11-22/h2-7,13H,8-12H2,1H3,(H,18,19,20)
InChIKeyMHYJIHOIBMOTGE-UHFFFAOYSA-N
XLogP1.38
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.38
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-methoxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112892285
4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888503
N-[2-(2-methoxyphenyl)ethyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 112886388
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888512
N-[(2-methoxyphenyl)methyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950896
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112893579
4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570
1-[4-[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914826
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298426
N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936261
4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
CID 112889908

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112888513) is 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is COc1ccccc1CNc1nccc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is MHYJIHOIBMOTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-24-15-5-3-2-4-14(15)12-19-17-18-7-6-16(20-17)22-10-8-21(13-23)9-11-22/h2-7,13H,8-12H2,1H3,(H,18,19,20).
What are the key properties of 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 327.39 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).