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

C26H28N4O3 — CID 89013607

IUPAC3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one
SMILESC=C(C)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)c2c1
InChIInChI=1S/C26H28N4O3/c1-18(2)20-9-10-24-23(14-20)30(26(31)33-24)17-19-7-5-8-21(13-19)25-27-15-22(16-28-25)32-12-6-11-29(3)4/h5,7-10,13-16H,1,6,11-12,17H2,2-4H3
InChIKeyATYNGJQBPYYACM-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.46
Rot. Bonds9

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

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one (PubChem CID 89013607) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one
PubChem CID89013607
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one
SMILESC=C(C)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)c2c1
InChIInChI=1S/C26H28N4O3/c1-18(2)20-9-10-24-23(14-20)30(26(31)33-24)17-19-7-5-8-21(13-19)25-27-15-22(16-28-25)32-12-6-11-29(3)4/h5,7-10,13-16H,1,6,11-12,17H2,2-4H3
InChIKeyATYNGJQBPYYACM-UHFFFAOYSA-N
XLogP4.46
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.46
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-prop-1-en-2-yl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one (CID 89013607) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one is C=C(C)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)c2c1.
What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one?
The InChIKey is ATYNGJQBPYYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18(2)20-9-10-24-23(14-20)30(26(31)33-24)17-19-7-5-8-21(13-19)25-27-15-22(16-28-25)32-12-6-11-29(3)4/h5,7-10,13-16H,1,6,11-12,17H2,2-4H3.
What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one?
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one has a molecular weight of 444.54 g/mol, XLogP of 4.46, 9 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-prop-1-en-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 89013607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).