3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one

C23H23N5O5 — CID 58486086

IUPAC3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cccc([N+](=O)[O-])c43)c2)nc1
InChIInChI=1S/C23H23N5O5/c1-26(2)10-5-11-32-18-13-24-22(25-14-18)17-7-3-6-16(12-17)15-27-21-19(28(30)31)8-4-9-20(21)33-23(27)29/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3
InChIKeyYJFMCRDZCDUWAF-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.34
Rot. Bonds9

About 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one (PubChem CID 58486086) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one
PubChem CID58486086
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cccc([N+](=O)[O-])c43)c2)nc1
InChIInChI=1S/C23H23N5O5/c1-26(2)10-5-11-32-18-13-24-22(25-14-18)17-7-3-6-16(12-17)15-27-21-19(28(30)31)8-4-9-20(21)33-23(27)29/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3
InChIKeyYJFMCRDZCDUWAF-UHFFFAOYSA-N
XLogP3.34
TPSA116.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58485971
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one
CID 163757384
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one
CID 89013607
[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium
CID 163757383
2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid
CID 58486061
methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate
CID 58486033
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
CID 67444864
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
CID 46846628
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 58486018
5-methyl-3-[[3-[5-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58486049
3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 17175103

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one (CID 58486086) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cccc([N+](=O)[O-])c43)c2)nc1.
What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one?
The InChIKey is YJFMCRDZCDUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-26(2)10-5-11-32-18-13-24-22(25-14-18)17-7-3-6-16(12-17)15-27-21-19(28(30)31)8-4-9-20(21)33-23(27)29/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3.
What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one?
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one has a molecular weight of 449.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 58486086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).