8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

C29H29N3O3 — CID 71602927

IUPAC8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21
InChIInChI=1S/C29H29N3O3/c1-31(2)19-20-10-12-21(13-11-20)23-14-15-25-24(18-23)27-28(35-25)26(22-8-5-4-6-9-22)30-29(33)32(27)16-7-17-34-3/h4-6,8-15,18H,7,16-17,19H2,1-3H3
InChIKeyFYTIJCILAAEGAG-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.57
Rot. Bonds8

About 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71602927) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71602927
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21
InChIInChI=1S/C29H29N3O3/c1-31(2)19-20-10-12-21(13-11-20)23-14-15-25-24(18-23)27-28(35-25)26(22-8-5-4-6-9-22)30-29(33)32(27)16-7-17-34-3/h4-6,8-15,18H,7,16-17,19H2,1-3H3
InChIKeyFYTIJCILAAEGAG-UHFFFAOYSA-N
XLogP5.57
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71602927) is 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is FYTIJCILAAEGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-31(2)19-20-10-12-21(13-11-20)23-14-15-25-24(18-23)27-28(35-25)26(22-8-5-4-6-9-22)30-29(33)32(27)16-7-17-34-3/h4-6,8-15,18H,7,16-17,19H2,1-3H3.
What are the key properties of 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 467.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(dimethylamino)methyl]phenyl]-1-(3-methoxypropyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71602927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).