4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde

C8H9N3O — CID 88651356

IUPAC4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde
SMILESC=CCc1ncc(C=O)c(N)n1
InChIInChI=1S/C8H9N3O/c1-2-3-7-10-4-6(5-12)8(9)11-7/h2,4-5H,1,3H2,(H2,9,10,11)
InChIKeyBLRFFWYMLLZUMS-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.60
Rot. Bonds3

About 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde

4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde (PubChem CID 88651356) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde
PubChem CID88651356
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde
SMILESC=CCc1ncc(C=O)c(N)n1
InChIInChI=1S/C8H9N3O/c1-2-3-7-10-4-6(5-12)8(9)11-7/h2,4-5H,1,3H2,(H2,9,10,11)
InChIKeyBLRFFWYMLLZUMS-UHFFFAOYSA-N
XLogP0.60
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Aminopyrimidine-5-carbaldehyde
CID 769097
4-Amino-2-methylpyrimidine-5-carbaldehyde
CID 12904726
Pyrimidine-5-carboxaldehyde
CID 2761034
4-Aminopyrimidine-5-carbaldehyde
CID 11228787
2-(Dimethylamino)-5-pyrimidinecarbaldehyde
CID 795544
2-Methoxypyrimidine-5-carboxaldehyde
CID 3151866
2-Methylpyrimidine-5-carbaldehyde
CID 3160970
2-Chloropyrimidine-5-carbaldehyde
CID 21698350
4-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 295769
2,4-Diaminopyrimidine-5-carbaldehyde
CID 309176
2-Piperidin-1-yl-pyrimidine-5-carbaldehyde
CID 3160977
4-Amino-2-methylpyrimidine-5-carboxamide
CID 320019

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde (CID 88651356) is 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde is C=CCc1ncc(C=O)c(N)n1.
What is the InChIKey of 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde?
The InChIKey is BLRFFWYMLLZUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-2-3-7-10-4-6(5-12)8(9)11-7/h2,4-5H,1,3H2,(H2,9,10,11).
What are the key properties of 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde?
4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde has a molecular weight of 163.18 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-prop-2-enylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 88651356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).