1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde

C10H7ClFN3O — CID 121269306

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde
SMILESCc1cn(-c2nc(Cl)ncc2F)cc1C=O
InChIInChI=1S/C10H7ClFN3O/c1-6-3-15(4-7(6)5-16)9-8(12)2-13-10(11)14-9/h2-5H,1H3
InChIKeyMWISPVPAFSXTLV-UHFFFAOYSA-N
MW239.64 g/mol
LogP2.18
Rot. Bonds2

About 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde

1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde (PubChem CID 121269306) has the molecular formula C10H7ClFN3O and a molecular weight of 239.64 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde
PubChem CID121269306
Molecular FormulaC10H7ClFN3O
Molecular Weight239.64 g/mol
Exact Mass239.03
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde
SMILESCc1cn(-c2nc(Cl)ncc2F)cc1C=O
InChIInChI=1S/C10H7ClFN3O/c1-6-3-15(4-7(6)5-16)9-8(12)2-13-10(11)14-9/h2-5H,1H3
InChIKeyMWISPVPAFSXTLV-UHFFFAOYSA-N
XLogP2.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde (CID 121269306) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde is Cc1cn(-c2nc(Cl)ncc2F)cc1C=O.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde?
The InChIKey is MWISPVPAFSXTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O/c1-6-3-15(4-7(6)5-16)9-8(12)2-13-10(11)14-9/h2-5H,1H3.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde?
1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde has a molecular weight of 239.64 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylpyrrole-3-carbaldehyde is sourced from PubChem (CID 121269306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).