4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde

C12H11N3O2 — CID 154651615

IUPAC4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde
SMILESCc1cc(-n2ccc(N)nc2=O)ccc1C=O
InChIInChI=1S/C12H11N3O2/c1-8-6-10(3-2-9(8)7-16)15-5-4-11(13)14-12(15)17/h2-7H,1H3,(H2,13,14,17)
InChIKeyPQYIOIHVOJXVHH-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.94
Rot. Bonds2

About 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde

4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde (PubChem CID 154651615) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde
PubChem CID154651615
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde
SMILESCc1cc(-n2ccc(N)nc2=O)ccc1C=O
InChIInChI=1S/C12H11N3O2/c1-8-6-10(3-2-9(8)7-16)15-5-4-11(13)14-12(15)17/h2-7H,1H3,(H2,13,14,17)
InChIKeyPQYIOIHVOJXVHH-UHFFFAOYSA-N
XLogP0.94
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
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-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde?
The IUPAC name of 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde (CID 154651615) is 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde is Cc1cc(-n2ccc(N)nc2=O)ccc1C=O.
What is the InChIKey of 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde?
The InChIKey is PQYIOIHVOJXVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-6-10(3-2-9(8)7-16)15-5-4-11(13)14-12(15)17/h2-7H,1H3,(H2,13,14,17).
What are the key properties of 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde?
4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde has a molecular weight of 229.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-oxopyrimidin-1-yl)-2-methylbenzaldehyde is sourced from PubChem (CID 154651615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).