2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C21H20Cl2FN3O2 — CID 145173736

IUPAC2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCC1=C(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)C=CCC(Cl)=C1
InChIInChI=1S/C21H20Cl2FN3O2/c1-3-14-10-15(22)5-4-6-18(14)25-21-26-20(28)19(29-2)12-27(21)11-13-7-8-17(24)16(23)9-13/h4,6-10,12H,3,5,11H2,1-2H3,(H,25,26,28)
InChIKeyJXXWZCLJLDQZPK-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.25
Rot. Bonds6

About 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 145173736) has the molecular formula C21H20Cl2FN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID145173736
Molecular FormulaC21H20Cl2FN3O2
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC Name2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCC1=C(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)C=CCC(Cl)=C1
InChIInChI=1S/C21H20Cl2FN3O2/c1-3-14-10-15(22)5-4-6-18(14)25-21-26-20(28)19(29-2)12-27(21)11-13-7-8-17(24)16(23)9-13/h4,6-10,12H,3,5,11H2,1-2H3,(H,25,26,28)
InChIKeyJXXWZCLJLDQZPK-UHFFFAOYSA-N
XLogP5.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 145173736) is 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is CCC1=C(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)C=CCC(Cl)=C1.
What is the InChIKey of 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is JXXWZCLJLDQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O2/c1-3-14-10-15(22)5-4-6-18(14)25-21-26-20(28)19(29-2)12-27(21)11-13-7-8-17(24)16(23)9-13/h4,6-10,12H,3,5,11H2,1-2H3,(H,25,26,28).
What are the key properties of 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 436.31 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 145173736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).