2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one

C18H21FN4O4 — CID 142161201

IUPAC2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESC=C/C=C(/Oc1cc2cnc(NCC(OC)OC)nc2n(C)c1=O)C(=C)F
InChIInChI=1S/C18H21FN4O4/c1-6-7-13(11(2)19)27-14-8-12-9-20-18(21-10-15(25-4)26-5)22-16(12)23(3)17(14)24/h6-9,15H,1-2,10H2,3-5H3,(H,20,21,22)/b13-7+
InChIKeyJJAHGZPXLNNYEF-NTUHNPAUSA-N
MW376.39 g/mol
LogP2.29
Rot. Bonds9

About 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one

2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 142161201) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID142161201
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESC=C/C=C(/Oc1cc2cnc(NCC(OC)OC)nc2n(C)c1=O)C(=C)F
InChIInChI=1S/C18H21FN4O4/c1-6-7-13(11(2)19)27-14-8-12-9-20-18(21-10-15(25-4)26-5)22-16(12)23(3)17(14)24/h6-9,15H,1-2,10H2,3-5H3,(H,20,21,22)/b13-7+
InChIKeyJJAHGZPXLNNYEF-NTUHNPAUSA-N
XLogP2.29
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 142161201) is 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one is C=C/C=C(/Oc1cc2cnc(NCC(OC)OC)nc2n(C)c1=O)C(=C)F.
What is the InChIKey of 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JJAHGZPXLNNYEF-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H21FN4O4/c1-6-7-13(11(2)19)27-14-8-12-9-20-18(21-10-15(25-4)26-5)22-16(12)23(3)17(14)24/h6-9,15H,1-2,10H2,3-5H3,(H,20,21,22)/b13-7+.
What are the key properties of 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 376.39 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylamino)-6-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]oxy-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 142161201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).