N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide

C27H29N3O4 — CID 53334656

IUPACN-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)C1CCCCC1
InChIInChI=1S/C27H29N3O4/c1-28(20-12-6-3-7-13-20)23(31)18-30-24-21-14-8-9-15-22(21)34-25(24)26(32)29(27(30)33)17-16-19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16-18H2,1H3
InChIKeyGLALEMGACORTRZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.94
Rot. Bonds6

About N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide

N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide (PubChem CID 53334656) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide
PubChem CID53334656
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)C1CCCCC1
InChIInChI=1S/C27H29N3O4/c1-28(20-12-6-3-7-13-20)23(31)18-30-24-21-14-8-9-15-22(21)34-25(24)26(32)29(27(30)33)17-16-19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16-18H2,1H3
InChIKeyGLALEMGACORTRZ-UHFFFAOYSA-N
XLogP3.94
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide (CID 53334656) is N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide is CN(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide?
The InChIKey is GLALEMGACORTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-28(20-12-6-3-7-13-20)23(31)18-30-24-21-14-8-9-15-22(21)34-25(24)26(32)29(27(30)33)17-16-19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16-18H2,1H3.
What are the key properties of N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide?
N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide has a molecular weight of 459.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 53334656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).