2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde

C20H21N3O3S — CID 87701360

IUPAC2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde
SMILESCOc1ccc(CCNc2cc(-c3ccc(CC=O)s3)nc(OC)n2)cc1
InChIInChI=1S/C20H21N3O3S/c1-25-15-5-3-14(4-6-15)9-11-21-19-13-17(22-20(23-19)26-2)18-8-7-16(27-18)10-12-24/h3-8,12-13H,9-11H2,1-2H3,(H,21,22,23)
InChIKeyQADCZHLPVLFERC-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.62
Rot. Bonds9

About 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde

2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde (PubChem CID 87701360) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde
PubChem CID87701360
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde
SMILESCOc1ccc(CCNc2cc(-c3ccc(CC=O)s3)nc(OC)n2)cc1
InChIInChI=1S/C20H21N3O3S/c1-25-15-5-3-14(4-6-15)9-11-21-19-13-17(22-20(23-19)26-2)18-8-7-16(27-18)10-12-24/h3-8,12-13H,9-11H2,1-2H3,(H,21,22,23)
InChIKeyQADCZHLPVLFERC-UHFFFAOYSA-N
XLogP3.62
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde?
The IUPAC name of 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde (CID 87701360) is 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde is COc1ccc(CCNc2cc(-c3ccc(CC=O)s3)nc(OC)n2)cc1.
What is the InChIKey of 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde?
The InChIKey is QADCZHLPVLFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-25-15-5-3-14(4-6-15)9-11-21-19-13-17(22-20(23-19)26-2)18-8-7-16(27-18)10-12-24/h3-8,12-13H,9-11H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde?
2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde has a molecular weight of 383.47 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetaldehyde is sourced from PubChem (CID 87701360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).