N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

C21H26N4O4 — CID 2526947

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
SMILESCC(C)CN(C(=O)c1cc2ccccc2o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O4/c1-12(2)10-24(20(27)16-9-14-7-5-6-8-15(14)29-16)17-18(22)25(11-13(3)4)21(28)23-19(17)26/h5-9,12-13H,10-11,22H2,1-4H3,(H,23,26,28)
InChIKeySLLQUQXXPIAMEB-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.82
Rot. Bonds6

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide (PubChem CID 2526947) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
PubChem CID2526947
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
SMILESCC(C)CN(C(=O)c1cc2ccccc2o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O4/c1-12(2)10-24(20(27)16-9-14-7-5-6-8-15(14)29-16)17-18(22)25(11-13(3)4)21(28)23-19(17)26/h5-9,12-13H,10-11,22H2,1-4H3,(H,23,26,28)
InChIKeySLLQUQXXPIAMEB-UHFFFAOYSA-N
XLogP2.82
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide (CID 2526947) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide is CC(C)CN(C(=O)c1cc2ccccc2o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
The InChIKey is SLLQUQXXPIAMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12(2)10-24(20(27)16-9-14-7-5-6-8-15(14)29-16)17-18(22)25(11-13(3)4)21(28)23-19(17)26/h5-9,12-13H,10-11,22H2,1-4H3,(H,23,26,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2526947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).