2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid

C25H26N4O5 — CID 58486061

IUPAC2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc(CC(=O)O)cc43)c2)nc1
InChIInChI=1S/C25H26N4O5/c1-28(2)9-4-10-33-20-14-26-24(27-15-20)19-6-3-5-18(11-19)16-29-21-12-17(13-23(30)31)7-8-22(21)34-25(29)32/h3,5-8,11-12,14-15H,4,9-10,13,16H2,1-2H3,(H,30,31)
InChIKeyOFEZLODUJZIUIP-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.06
Rot. Bonds10

About 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid

2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 58486061) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid
PubChem CID58486061
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc(CC(=O)O)cc43)c2)nc1
InChIInChI=1S/C25H26N4O5/c1-28(2)9-4-10-33-20-14-26-24(27-15-20)19-6-3-5-18(11-19)16-29-21-12-17(13-23(30)31)7-8-22(21)34-25(29)32/h3,5-8,11-12,14-15H,4,9-10,13,16H2,1-2H3,(H,30,31)
InChIKeyOFEZLODUJZIUIP-UHFFFAOYSA-N
XLogP3.06
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid with MolForge

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Related Compounds

US10723723, Example 9-I
CID 134523715
US10723723, Example 14-I
CID 139388402
3-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-1,3-benzoxazol-2-one
CID 58486022
3-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one
CID 58486027
3-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-fluoro-1,3-benzoxazol-2-one
CID 58486038
3-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6,7-difluoro-1,3-benzoxazol-2-one
CID 58486060
3-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-fluoro-1,3-benzoxazol-2-one
CID 58486064
3-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one
CID 58486076
3-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-fluoro-1,3-benzoxazol-2-one
CID 58486101
N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine
CID 89391018
2-[3-[[5-[(2,6-Difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 122605398
6-Fluoro-3-[[3-[5-(6-iodoheptoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzoxazol-2-one
CID 145524325

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid (CID 58486061) is 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc(CC(=O)O)cc43)c2)nc1.
What is the InChIKey of 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is OFEZLODUJZIUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-28(2)9-4-10-33-20-14-26-24(27-15-20)19-6-3-5-18(11-19)16-29-21-12-17(13-23(30)31)7-8-22(21)34-25(29)32/h3,5-8,11-12,14-15H,4,9-10,13,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid?
2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 462.51 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 58486061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).