N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C22H30N4O5 — CID 55770530

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O5/c1-6-8-9-26-18(23)16(19(28)24-21(26)30)25(7-2)20(29)17-12(3)15-13(27)10-22(4,5)11-14(15)31-17/h6-11,23H2,1-5H3,(H,24,28,30)
InChIKeyBTJVMDSOQOVOQK-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.64
Rot. Bonds6

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55770530) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID55770530
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O5/c1-6-8-9-26-18(23)16(19(28)24-21(26)30)25(7-2)20(29)17-12(3)15-13(27)10-22(4,5)11-14(15)31-17/h6-11,23H2,1-5H3,(H,24,28,30)
InChIKeyBTJVMDSOQOVOQK-UHFFFAOYSA-N
XLogP2.64
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 55770530) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is CCCCn1c(N)c(N(CC)C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is BTJVMDSOQOVOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-6-8-9-26-18(23)16(19(28)24-21(26)30)25(7-2)20(29)17-12(3)15-13(27)10-22(4,5)11-14(15)31-17/h6-11,23H2,1-5H3,(H,24,28,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55770530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).