4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

C19H25N5O2 — CID 112914496

IUPAC4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1cccc(CCNc2nc(C)cc(N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C19H25N5O2/c1-15-12-18(24-10-8-23(14-25)9-11-24)22-19(21-15)20-7-6-16-4-3-5-17(13-16)26-2/h3-5,12-14H,6-11H2,1-2H3,(H,20,21,22)
InChIKeyKJJIBYOJDQAXDL-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.73
Rot. Bonds7

About 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914496) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914496
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1cccc(CCNc2nc(C)cc(N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C19H25N5O2/c1-15-12-18(24-10-8-23(14-25)9-11-24)22-19(21-15)20-7-6-16-4-3-5-17(13-16)26-2/h3-5,12-14H,6-11H2,1-2H3,(H,20,21,22)
InChIKeyKJJIBYOJDQAXDL-UHFFFAOYSA-N
XLogP1.73
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.73
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

ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112921204
4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112908286
N-[2-(3-methoxyphenyl)ethyl]-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934109
N-[2-(3-methoxyphenyl)ethyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112895248
4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914534
N-[2-(3-methoxyphenyl)ethyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112954228
4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112911190
azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
CID 109331013
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
N-[2-(3-methoxyphenyl)ethyl]-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112954235
N-[2-(3-methoxyphenyl)ethyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941842
4-methyl-6-(4-phenylpiperazin-1-yl)-N-(3-phenylpropyl)pyrimidin-2-amine
CID 112922173

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914496) is 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is COc1cccc(CCNc2nc(C)cc(N3CCN(C=O)CC3)n2)c1.
What is the InChIKey of 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is KJJIBYOJDQAXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-15-12-18(24-10-8-23(14-25)9-11-24)22-19(21-15)20-7-6-16-4-3-5-17(13-16)26-2/h3-5,12-14H,6-11H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 355.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).