1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde

C9H6F2N4O — CID 137350826

IUPAC1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccnc(C(F)F)n2)cn1
InChIInChI=1S/C9H6F2N4O/c10-8(11)9-12-2-1-7(14-9)15-3-6(4-16)13-5-15/h1-5,8H
InChIKeyMPWZGGGZKAYZPT-UHFFFAOYSA-N
MW224.17 g/mol
LogP1.41
Rot. Bonds3

About 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde

1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde (PubChem CID 137350826) has the molecular formula C9H6F2N4O and a molecular weight of 224.17 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde
PubChem CID137350826
Molecular FormulaC9H6F2N4O
Molecular Weight224.17 g/mol
Exact Mass224.05
IUPAC Name1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccnc(C(F)F)n2)cn1
InChIInChI=1S/C9H6F2N4O/c10-8(11)9-12-2-1-7(14-9)15-3-6(4-16)13-5-15/h1-5,8H
InChIKeyMPWZGGGZKAYZPT-UHFFFAOYSA-N
XLogP1.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 51.41
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
Imidazo[1,2-a]pyrimidine-3-carboxaldehyde
CID 404535
1-(Pyrimidin-2-yl)-1H-imidazole-4-carbaldehyde
CID 22630884
6-(Trifluoromethyl)imidazo[1,2-A]pyrimidine-3-carbaldehyde
CID 72211206
N-pyrimidin-4-yl-N-(trifluoromethyl)pyrazine-2-carboxamide
CID 118873309
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
2-[2-(Difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde
CID 155249350
6-Fluoroimidazo[1,2-a]pyrimidine-3-carbaldehyde
CID 167346079
6-(Difluoromethyl)imidazo[1,2-a]pyrazine-2-carbaldehyde
CID 168231345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde (CID 137350826) is 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde is O=Cc1cn(-c2ccnc(C(F)F)n2)cn1.
What is the InChIKey of 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde?
The InChIKey is MPWZGGGZKAYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N4O/c10-8(11)9-12-2-1-7(14-9)15-3-6(4-16)13-5-15/h1-5,8H.
What are the key properties of 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde?
1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde has a molecular weight of 224.17 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)pyrimidin-4-yl]imidazole-4-carbaldehyde is sourced from PubChem (CID 137350826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).