2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one

C23H27F2N3O3 — CID 142511163

IUPAC2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCN(CCC)c1ccc2nc(-c3ccc(O)c(OC(F)F)c3)cc(=O)n2c1
InChIInChI=1S/C23H27F2N3O3/c1-3-5-6-12-27(11-4-2)17-8-10-21-26-18(14-22(30)28(21)15-17)16-7-9-19(29)20(13-16)31-23(24)25/h7-10,13-15,23,29H,3-6,11-12H2,1-2H3
InChIKeyHCCSONUNWJGTDN-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.08
Rot. Bonds10

About 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one

2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511163) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511163
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCN(CCC)c1ccc2nc(-c3ccc(O)c(OC(F)F)c3)cc(=O)n2c1
InChIInChI=1S/C23H27F2N3O3/c1-3-5-6-12-27(11-4-2)17-8-10-21-26-18(14-22(30)28(21)15-17)16-7-9-19(29)20(13-16)31-23(24)25/h7-10,13-15,23,29H,3-6,11-12H2,1-2H3
InChIKeyHCCSONUNWJGTDN-UHFFFAOYSA-N
XLogP5.08
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one (CID 142511163) is 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one is CCCCCN(CCC)c1ccc2nc(-c3ccc(O)c(OC(F)F)c3)cc(=O)n2c1.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HCCSONUNWJGTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-3-5-6-12-27(11-4-2)17-8-10-21-26-18(14-22(30)28(21)15-17)16-7-9-19(29)20(13-16)31-23(24)25/h7-10,13-15,23,29H,3-6,11-12H2,1-2H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 431.48 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).