3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C20H18N2O4 — CID 31077147

IUPAC3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1ccc(OC[C@H](O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C20H18N2O4/c1-13-6-8-15(9-7-13)25-11-14(23)10-22-12-21-18-16-4-2-3-5-17(16)26-19(18)20(22)24/h2-9,12,14,23H,10-11H2,1H3/t14-/m1/s1
InChIKeyQMSQQRPEMJTFPN-CQSZACIVSA-N
MW350.37 g/mol
LogP2.89
Rot. Bonds5

About 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 31077147) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID31077147
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1ccc(OC[C@H](O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C20H18N2O4/c1-13-6-8-15(9-7-13)25-11-14(23)10-22-12-21-18-16-4-2-3-5-17(16)26-19(18)20(22)24/h2-9,12,14,23H,10-11H2,1H3/t14-/m1/s1
InChIKeyQMSQQRPEMJTFPN-CQSZACIVSA-N
XLogP2.89
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077311
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 51331014
3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 111476407
3-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077133
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26644201
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9456540
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26813139
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55395238

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 31077147) is 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is Cc1ccc(OC[C@H](O)Cn2cnc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is QMSQQRPEMJTFPN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-6-8-15(9-7-13)25-11-14(23)10-22-12-21-18-16-4-2-3-5-17(16)26-19(18)20(22)24/h2-9,12,14,23H,10-11H2,1H3/t14-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 350.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 31077147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).