[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C25H25N3O5 — CID 46822100

IUPAC[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C25H25N3O5/c1-14(2)17-10-7-8-15(3)21(17)27-24(30)16(4)32-20(29)12-28-13-26-22-18-9-5-6-11-19(18)33-23(22)25(28)31/h5-11,13-14,16H,12H2,1-4H3,(H,27,30)
InChIKeyHXYUNXWNMJNAHR-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.14
Rot. Bonds6

About [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 46822100) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID46822100
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C25H25N3O5/c1-14(2)17-10-7-8-15(3)21(17)27-24(30)16(4)32-20(29)12-28-13-26-22-18-9-5-6-11-19(18)33-23(22)25(28)31/h5-11,13-14,16H,12H2,1-4H3,(H,27,30)
InChIKeyHXYUNXWNMJNAHR-UHFFFAOYSA-N
XLogP4.14
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386237
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26813139
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
N-(3-methyl-1-phenylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46568394
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
CID 34597443
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55463532
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55463148
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55528067
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 52690252

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 46822100) is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is HXYUNXWNMJNAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-14(2)17-10-7-8-15(3)21(17)27-24(30)16(4)32-20(29)12-28-13-26-22-18-9-5-6-11-19(18)33-23(22)25(28)31/h5-11,13-14,16H,12H2,1-4H3,(H,27,30).
What are the key properties of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 447.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 46822100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).