N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

C18H21N3O4 — CID 111486425

IUPACN-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCC(C)C(C)(O)CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C18H21N3O4/c1-11(2)18(3,24)9-19-14(22)8-21-10-20-15-12-6-4-5-7-13(12)25-16(15)17(21)23/h4-7,10-11,24H,8-9H2,1-3H3,(H,19,22)
InChIKeyRSZIPDAUFYBKSW-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.67
Rot. Bonds5

About N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 111486425) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID111486425
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCC(C)C(C)(O)CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C18H21N3O4/c1-11(2)18(3,24)9-19-14(22)8-21-10-20-15-12-6-4-5-7-13(12)25-16(15)17(21)23/h4-7,10-11,24H,8-9H2,1-3H3,(H,19,22)
InChIKeyRSZIPDAUFYBKSW-UHFFFAOYSA-N
XLogP1.67
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-ethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119642367
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
CID 34597443
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46530507
N-(3-methyl-1-phenylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46568394
methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate
CID 32987169
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
N-(1,3-ditert-butylpyrazol-5-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 60581357
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51214138
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26644201

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (CID 111486425) is N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is CC(C)C(C)(O)CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is RSZIPDAUFYBKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11(2)18(3,24)9-19-14(22)8-21-10-20-15-12-6-4-5-7-13(12)25-16(15)17(21)23/h4-7,10-11,24H,8-9H2,1-3H3,(H,19,22).
What are the key properties of N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 343.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 111486425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).