methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate

C21H20F2N2O2 — CID 138493320

IUPACmethyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CC3=NCC(C)=C(CC4CC4(F)F)N3C=C2)cc1
InChIInChI=1S/C21H20F2N2O2/c1-13-12-24-19-9-16(14-3-5-15(6-4-14)20(26)27-2)7-8-25(19)18(13)10-17-11-21(17,22)23/h3-9,17H,10-12H2,1-2H3
InChIKeyRAKLZBBHKCDOAS-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.42
Rot. Bonds4

About methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate

methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate (PubChem CID 138493320) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate
PubChem CID138493320
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Namemethyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CC3=NCC(C)=C(CC4CC4(F)F)N3C=C2)cc1
InChIInChI=1S/C21H20F2N2O2/c1-13-12-24-19-9-16(14-3-5-15(6-4-14)20(26)27-2)7-8-25(19)18(13)10-17-11-21(17,22)23/h3-9,17H,10-12H2,1-2H3
InChIKeyRAKLZBBHKCDOAS-UHFFFAOYSA-N
XLogP4.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate (CID 138493320) is methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate is COC(=O)c1ccc(C2=CC3=NCC(C)=C(CC4CC4(F)F)N3C=C2)cc1.
What is the InChIKey of methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate?
The InChIKey is RAKLZBBHKCDOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c1-13-12-24-19-9-16(14-3-5-15(6-4-14)20(26)27-2)7-8-25(19)18(13)10-17-11-21(17,22)23/h3-9,17H,10-12H2,1-2H3.
What are the key properties of methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate?
methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate has a molecular weight of 370.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate is sourced from PubChem (CID 138493320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).