2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one

C35H46N4O3 — CID 56635990

IUPAC2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1nc(N(CCCC)CCCC)nc(C)c1C21OC(=O)c2ccccc21
InChIInChI=1S/C35H46N4O3/c1-6-10-20-38(21-11-7-2)26-18-19-29-30(24-26)41-32-31(35(29)28-17-15-14-16-27(28)33(40)42-35)25(5)36-34(37-32)39(22-12-8-3)23-13-9-4/h14-19,24H,6-13,20-23H2,1-5H3
InChIKeyWMCWBPUBNGELQS-UHFFFAOYSA-N
MW570.78 g/mol
LogP8.17
Rot. Bonds14

About 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one

2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one (PubChem CID 56635990) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one.

Molecular Properties

Compound Name2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
PubChem CID56635990
Molecular FormulaC35H46N4O3
Molecular Weight570.78 g/mol
Exact Mass570.36
IUPAC Name2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1nc(N(CCCC)CCCC)nc(C)c1C21OC(=O)c2ccccc21
InChIInChI=1S/C35H46N4O3/c1-6-10-20-38(21-11-7-2)26-18-19-29-30(24-26)41-32-31(35(29)28-17-15-14-16-27(28)33(40)42-35)25(5)36-34(37-32)39(22-12-8-3)23-13-9-4/h14-19,24H,6-13,20-23H2,1-5H3
InChIKeyWMCWBPUBNGELQS-UHFFFAOYSA-N
XLogP8.17
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
The IUPAC name of 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one (CID 56635990) is 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one.
What is the SMILES notation for 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
The canonical SMILES for 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one is CCCCN(CCCC)c1ccc2c(c1)Oc1nc(N(CCCC)CCCC)nc(C)c1C21OC(=O)c2ccccc21.
What is the InChIKey of 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
The InChIKey is WMCWBPUBNGELQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-6-10-20-38(21-11-7-2)26-18-19-29-30(24-26)41-32-31(35(29)28-17-15-14-16-27(28)33(40)42-35)25(5)36-34(37-32)39(22-12-8-3)23-13-9-4/h14-19,24H,6-13,20-23H2,1-5H3.
What are the key properties of 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one has a molecular weight of 570.78 g/mol, XLogP of 8.17, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one is sourced from PubChem (CID 56635990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).