3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C21H20F2N4O2 — CID 10111461

IUPAC3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(F)ccc1CCN1CCCn2c1nc(-c1ccncc1)c(F)c2=O
InChIInChI=1S/C21H20F2N4O2/c1-29-17-13-16(22)4-3-14(17)7-12-26-10-2-11-27-20(28)18(23)19(25-21(26)27)15-5-8-24-9-6-15/h3-6,8-9,13H,2,7,10-12H2,1H3
InChIKeyCOPJINREFMHEAT-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.04
Rot. Bonds5

About 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 10111461) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID10111461
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(F)ccc1CCN1CCCn2c1nc(-c1ccncc1)c(F)c2=O
InChIInChI=1S/C21H20F2N4O2/c1-29-17-13-16(22)4-3-14(17)7-12-26-10-2-11-27-20(28)18(23)19(25-21(26)27)15-5-8-24-9-6-15/h3-6,8-9,13H,2,7,10-12H2,1H3
InChIKeyCOPJINREFMHEAT-UHFFFAOYSA-N
XLogP3.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 10111461) is 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is COc1cc(F)ccc1CCN1CCCn2c1nc(-c1ccncc1)c(F)c2=O.
What is the InChIKey of 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is COPJINREFMHEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-29-17-13-16(22)4-3-14(17)7-12-26-10-2-11-27-20(28)18(23)19(25-21(26)27)15-5-8-24-9-6-15/h3-6,8-9,13H,2,7,10-12H2,1H3.
What are the key properties of 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 398.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 10111461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).