3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol

C21H20F2N4O2 — CID 121456090

IUPAC3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol
SMILESOCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)cc(F)c1F
InChIInChI=1S/C21H20F2N4O2/c22-16-10-15(11-19(20(16)23)29-9-3-8-28)27-7-5-17-14(13-27)12-25-21(26-17)18-4-1-2-6-24-18/h1-2,4,6,10-12,28H,3,5,7-9,13H2
InChIKeyVVQLAEWTYDFJFO-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.14
Rot. Bonds6

About 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol

3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol (PubChem CID 121456090) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol
PubChem CID121456090
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol
SMILESOCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)cc(F)c1F
InChIInChI=1S/C21H20F2N4O2/c22-16-10-15(11-19(20(16)23)29-9-3-8-28)27-7-5-17-14(13-27)12-25-21(26-17)18-4-1-2-6-24-18/h1-2,4,6,10-12,28H,3,5,7-9,13H2
InChIKeyVVQLAEWTYDFJFO-UHFFFAOYSA-N
XLogP3.14
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.14
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 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol?
The IUPAC name of 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol (CID 121456090) is 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol is OCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)cc(F)c1F.
What is the InChIKey of 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol?
The InChIKey is VVQLAEWTYDFJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-16-10-15(11-19(20(16)23)29-9-3-8-28)27-7-5-17-14(13-27)12-25-21(26-17)18-4-1-2-6-24-18/h1-2,4,6,10-12,28H,3,5,7-9,13H2.
What are the key properties of 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol?
3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol has a molecular weight of 398.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-5-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propan-1-ol is sourced from PubChem (CID 121456090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).