3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde

C19H20ClFN4O2 — CID 146554280

IUPAC3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESCNCCOc1ccc(F)c(Cl)c1CN(C)c1cnc2ccc(C=O)n2c1
InChIInChI=1S/C19H20ClFN4O2/c1-22-7-8-27-17-5-4-16(21)19(20)15(17)11-24(2)14-9-23-18-6-3-13(12-26)25(18)10-14/h3-6,9-10,12,22H,7-8,11H2,1-2H3
InChIKeyIPMXKNXYBWEQSU-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.17
Rot. Bonds8

About 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde

3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (PubChem CID 146554280) has the molecular formula C19H20ClFN4O2 and a molecular weight of 390.85 g/mol. Its IUPAC name is 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
PubChem CID146554280
Molecular FormulaC19H20ClFN4O2
Molecular Weight390.85 g/mol
Exact Mass390.13
IUPAC Name3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESCNCCOc1ccc(F)c(Cl)c1CN(C)c1cnc2ccc(C=O)n2c1
InChIInChI=1S/C19H20ClFN4O2/c1-22-7-8-27-17-5-4-16(21)19(20)15(17)11-24(2)14-9-23-18-6-3-13(12-26)25(18)10-14/h3-6,9-10,12,22H,7-8,11H2,1-2H3
InChIKeyIPMXKNXYBWEQSU-UHFFFAOYSA-N
XLogP3.17
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (CID 146554280) is 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde is CNCCOc1ccc(F)c(Cl)c1CN(C)c1cnc2ccc(C=O)n2c1.
What is the InChIKey of 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The InChIKey is IPMXKNXYBWEQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2/c1-22-7-8-27-17-5-4-16(21)19(20)15(17)11-24(2)14-9-23-18-6-3-13(12-26)25(18)10-14/h3-6,9-10,12,22H,7-8,11H2,1-2H3.
What are the key properties of 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde has a molecular weight of 390.85 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-fluoro-6-[2-(methylamino)ethoxy]phenyl]methyl-methylamino]pyrrolo[1,2-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 146554280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).