ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C21H18ClFN4O2 — CID 58866024

IUPACethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCC2
InChIInChI=1S/C21H18ClFN4O2/c1-2-29-21(28)15-11-24-9-8-18(15)26-19-13-4-3-5-17(13)25-20(27-19)14-10-12(22)6-7-16(14)23/h6-11H,2-5H2,1H3,(H,24,25,26,27)
InChIKeyTZVWPQAPRDIWEH-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.74
Rot. Bonds5

About ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58866024) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58866024
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Nameethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCC2
InChIInChI=1S/C21H18ClFN4O2/c1-2-29-21(28)15-11-24-9-8-18(15)26-19-13-4-3-5-17(13)25-20(27-19)14-10-12(22)6-7-16(14)23/h6-11H,2-5H2,1H3,(H,24,25,26,27)
InChIKeyTZVWPQAPRDIWEH-UHFFFAOYSA-N
XLogP4.74
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 58866024) is ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCC2.
What is the InChIKey of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is TZVWPQAPRDIWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-2-29-21(28)15-11-24-9-8-18(15)26-19-13-4-3-5-17(13)25-20(27-19)14-10-12(22)6-7-16(14)23/h6-11H,2-5H2,1H3,(H,24,25,26,27).
What are the key properties of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58866024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).