4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde

C13H14N4O — CID 155906575

IUPAC4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1Nc1ccnc(N)n1
InChIInChI=1S/C13H14N4O/c1-8-5-10(7-18)6-9(2)12(8)16-11-3-4-15-13(14)17-11/h3-7H,1-2H3,(H3,14,15,16,17)
InChIKeyGXHAXIWOIPYVPJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.23
Rot. Bonds3

About 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde

4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde (PubChem CID 155906575) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde
PubChem CID155906575
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1Nc1ccnc(N)n1
InChIInChI=1S/C13H14N4O/c1-8-5-10(7-18)6-9(2)12(8)16-11-3-4-15-13(14)17-11/h3-7H,1-2H3,(H3,14,15,16,17)
InChIKeyGXHAXIWOIPYVPJ-UHFFFAOYSA-N
XLogP2.23
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde (CID 155906575) is 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1Nc1ccnc(N)n1.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde?
The InChIKey is GXHAXIWOIPYVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-8-5-10(7-18)6-9(2)12(8)16-11-3-4-15-13(14)17-11/h3-7H,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde?
4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde has a molecular weight of 242.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 155906575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).