ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C20H18ClFN4O3 — CID 143207156

IUPACethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESC=C(Cl)/C=C(\C(=C)F)c1nc2c(c(Nc3ccncc3C(=O)OCC)n1)OCC2
InChIInChI=1S/C20H18ClFN4O3/c1-4-28-20(27)14-10-23-7-5-15(14)24-19-17-16(6-8-29-17)25-18(26-19)13(12(3)22)9-11(2)21/h5,7,9-10H,2-4,6,8H2,1H3,(H,23,24,25,26)/b13-9+
InChIKeySLMLQCWGKSZLGS-UKTHLTGXSA-N
MW416.84 g/mol
LogP4.35
Rot. Bonds7

About ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 143207156) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID143207156
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Nameethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESC=C(Cl)/C=C(\C(=C)F)c1nc2c(c(Nc3ccncc3C(=O)OCC)n1)OCC2
InChIInChI=1S/C20H18ClFN4O3/c1-4-28-20(27)14-10-23-7-5-15(14)24-19-17-16(6-8-29-17)25-18(26-19)13(12(3)22)9-11(2)21/h5,7,9-10H,2-4,6,8H2,1H3,(H,23,24,25,26)/b13-9+
InChIKeySLMLQCWGKSZLGS-UKTHLTGXSA-N
XLogP4.35
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 143207156) is ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is C=C(Cl)/C=C(\C(=C)F)c1nc2c(c(Nc3ccncc3C(=O)OCC)n1)OCC2.
What is the InChIKey of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is SLMLQCWGKSZLGS-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-4-28-20(27)14-10-23-7-5-15(14)24-19-17-16(6-8-29-17)25-18(26-19)13(12(3)22)9-11(2)21/h5,7,9-10H,2-4,6,8H2,1H3,(H,23,24,25,26)/b13-9+.
What are the key properties of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 416.84 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 143207156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).