3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one

C23H22F2N4O3 — CID 58486022

IUPAC3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cc(F)c(F)cc43)c2)nc1
InChIInChI=1S/C23H22F2N4O3/c1-28(2)7-4-8-31-17-12-26-22(27-13-17)16-6-3-5-15(9-16)14-29-20-10-18(24)19(25)11-21(20)32-23(29)30/h3,5-6,9-13H,4,7-8,14H2,1-2H3
InChIKeyPDLHGZZKAAPTLZ-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.71
Rot. Bonds8

About 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one (PubChem CID 58486022) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one
PubChem CID58486022
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cc(F)c(F)cc43)c2)nc1
InChIInChI=1S/C23H22F2N4O3/c1-28(2)7-4-8-31-17-12-26-22(27-13-17)16-6-3-5-15(9-16)14-29-20-10-18(24)19(25)11-21(20)32-23(29)30/h3,5-6,9-13H,4,7-8,14H2,1-2H3
InChIKeyPDLHGZZKAAPTLZ-UHFFFAOYSA-N
XLogP3.71
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one (CID 58486022) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cc(F)c(F)cc43)c2)nc1.
What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one?
The InChIKey is PDLHGZZKAAPTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-28(2)7-4-8-31-17-12-26-22(27-13-17)16-6-3-5-15(9-16)14-29-20-10-18(24)19(25)11-21(20)32-23(29)30/h3,5-6,9-13H,4,7-8,14H2,1-2H3.
What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one?
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one has a molecular weight of 440.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one is sourced from PubChem (CID 58486022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).