1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde

C21H18N4O3 — CID 139408164

IUPAC1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde
SMILESCOc1ccc(Nc2nccc(-n3cc(C=O)c4ccccc43)n2)cc1OC
InChIInChI=1S/C21H18N4O3/c1-27-18-8-7-15(11-19(18)28-2)23-21-22-10-9-20(24-21)25-12-14(13-26)16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,22,23,24)
InChIKeyAYDZHHLYGKTIAX-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.99
Rot. Bonds6

About 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde

1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde (PubChem CID 139408164) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde
PubChem CID139408164
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde
SMILESCOc1ccc(Nc2nccc(-n3cc(C=O)c4ccccc43)n2)cc1OC
InChIInChI=1S/C21H18N4O3/c1-27-18-8-7-15(11-19(18)28-2)23-21-22-10-9-20(24-21)25-12-14(13-26)16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,22,23,24)
InChIKeyAYDZHHLYGKTIAX-UHFFFAOYSA-N
XLogP3.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.99
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 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The IUPAC name of 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde (CID 139408164) is 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The canonical SMILES for 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde is COc1ccc(Nc2nccc(-n3cc(C=O)c4ccccc43)n2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The InChIKey is AYDZHHLYGKTIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-18-8-7-15(11-19(18)28-2)23-21-22-10-9-20(24-21)25-12-14(13-26)16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde has a molecular weight of 374.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]indole-3-carbaldehyde is sourced from PubChem (CID 139408164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).