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

C30H31N3O2 — CID 59535732

IUPAC8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21
InChIInChI=1S/C30H31N3O2/c1-4-5-9-18-33-28-25-19-24(22-14-12-21(13-15-22)20-32(2)3)16-17-26(25)35-29(28)27(31-30(33)34)23-10-7-6-8-11-23/h6-8,10-17,19H,4-5,9,18,20H2,1-3H3
InChIKeyLAIYGJJDZQRVEL-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.73
Rot. Bonds8

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

8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535732) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535732
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21
InChIInChI=1S/C30H31N3O2/c1-4-5-9-18-33-28-25-19-24(22-14-12-21(13-15-22)20-32(2)3)16-17-26(25)35-29(28)27(31-30(33)34)23-10-7-6-8-11-23/h6-8,10-17,19H,4-5,9,18,20H2,1-3H3
InChIKeyLAIYGJJDZQRVEL-UHFFFAOYSA-N
XLogP6.73
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535732) is 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is CCCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is LAIYGJJDZQRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-4-5-9-18-33-28-25-19-24(22-14-12-21(13-15-22)20-32(2)3)16-17-26(25)35-29(28)27(31-30(33)34)23-10-7-6-8-11-23/h6-8,10-17,19H,4-5,9,18,20H2,1-3H3.
What are the key properties of 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 465.60 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(dimethylamino)methyl]phenyl]-1-pentyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).