8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one

C21H18ClF2N3O3 — CID 71236617

IUPAC8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
SMILESCN1CCCn2c1cc(OCc1ccc(Oc3ccc(F)c(Cl)c3)c(F)c1)nc2=O
InChIInChI=1S/C21H18ClF2N3O3/c1-26-7-2-8-27-20(26)11-19(25-21(27)28)29-12-13-3-6-18(17(24)9-13)30-14-4-5-16(23)15(22)10-14/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyDKAJPUMSDQTIOO-UHFFFAOYSA-N
MW433.84 g/mol
LogP4.39
Rot. Bonds5

About 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one

8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one (PubChem CID 71236617) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one.

Molecular Properties

Compound Name8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
PubChem CID71236617
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
SMILESCN1CCCn2c1cc(OCc1ccc(Oc3ccc(F)c(Cl)c3)c(F)c1)nc2=O
InChIInChI=1S/C21H18ClF2N3O3/c1-26-7-2-8-27-20(26)11-19(25-21(27)28)29-12-13-3-6-18(17(24)9-13)30-14-4-5-16(23)15(22)10-14/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyDKAJPUMSDQTIOO-UHFFFAOYSA-N
XLogP4.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
The IUPAC name of 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one (CID 71236617) is 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one.
What is the SMILES notation for 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
The canonical SMILES for 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one is CN1CCCn2c1cc(OCc1ccc(Oc3ccc(F)c(Cl)c3)c(F)c1)nc2=O.
What is the InChIKey of 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
The InChIKey is DKAJPUMSDQTIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c1-26-7-2-8-27-20(26)11-19(25-21(27)28)29-12-13-3-6-18(17(24)9-13)30-14-4-5-16(23)15(22)10-14/h3-6,9-11H,2,7-8,12H2,1H3.
What are the key properties of 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one has a molecular weight of 433.84 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one is sourced from PubChem (CID 71236617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).