1-pyrimidin-2-ylimidazole-4-carbaldehyde

C8H6N4O — CID 22630884

IUPAC1-pyrimidin-2-ylimidazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ncccn2)cn1
InChIInChI=1S/C8H6N4O/c13-5-7-4-12(6-11-7)8-9-2-1-3-10-8/h1-6H
InChIKeyLCRBOCRJBFMASO-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.47
Rot. Bonds2

About 1-pyrimidin-2-ylimidazole-4-carbaldehyde

1-pyrimidin-2-ylimidazole-4-carbaldehyde (PubChem CID 22630884) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-pyrimidin-2-ylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-pyrimidin-2-ylimidazole-4-carbaldehyde
PubChem CID22630884
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name1-pyrimidin-2-ylimidazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ncccn2)cn1
InChIInChI=1S/C8H6N4O/c13-5-7-4-12(6-11-7)8-9-2-1-3-10-8/h1-6H
InChIKeyLCRBOCRJBFMASO-UHFFFAOYSA-N
XLogP0.47
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134133669
Imidazo[1,2-a]pyrimidine-2-carbaldehyde
CID 15152331
1-imidazo[1,2-a]pyrimidin-3-yl-Ethanone
CID 21957409
1-(pyrimidin-2-yl)-1H-imidazole-4-carboxylic acid
CID 63342875
1-{Imidazo[1,2-a]pyrimidin-2-yl}ethan-1-one
CID 68050501
Imidazo[1,2-a]pyrimidine-3-carboxaldehyde
CID 404535
3-(Purin-9-yl)-2-propenal
CID 57265796
6-Bromoimidazo[1,2-a]pyrimidine-3-carbaldehyde
CID 71748358
6-(Trifluoromethyl)imidazo[1,2-A]pyrimidine-3-carbaldehyde
CID 72211206
N-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 123895627
2-[5-(Difluoromethyl)-4-methylimidazol-1-yl]pyrimidine-5-carbaldehyde
CID 134531307
2-[4-(Trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde
CID 134531567

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-ylimidazole-4-carbaldehyde?
The IUPAC name of 1-pyrimidin-2-ylimidazole-4-carbaldehyde (CID 22630884) is 1-pyrimidin-2-ylimidazole-4-carbaldehyde.
What is the SMILES notation for 1-pyrimidin-2-ylimidazole-4-carbaldehyde?
The canonical SMILES for 1-pyrimidin-2-ylimidazole-4-carbaldehyde is O=Cc1cn(-c2ncccn2)cn1.
What is the InChIKey of 1-pyrimidin-2-ylimidazole-4-carbaldehyde?
The InChIKey is LCRBOCRJBFMASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c13-5-7-4-12(6-11-7)8-9-2-1-3-10-8/h1-6H.
What are the key properties of 1-pyrimidin-2-ylimidazole-4-carbaldehyde?
1-pyrimidin-2-ylimidazole-4-carbaldehyde has a molecular weight of 174.16 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-ylimidazole-4-carbaldehyde is sourced from PubChem (CID 22630884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).