(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H22N4O5 — CID 8918138

IUPAC(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCn1c(N)c(N(C)C(=O)[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-3-4-9-22-15(19)14(16(23)20-18(22)25)21(2)17(24)13-10-26-11-7-5-6-8-12(11)27-13/h5-8,13H,3-4,9-10,19H2,1-2H3,(H,20,23,25)/t13-/m0/s1
InChIKeyIJPQQTAKSBMHPO-ZDUSSCGKSA-N
MW374.40 g/mol
LogP0.72
Rot. Bonds5

About (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8918138) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8918138
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCn1c(N)c(N(C)C(=O)[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-3-4-9-22-15(19)14(16(23)20-18(22)25)21(2)17(24)13-10-26-11-7-5-6-8-12(11)27-13/h5-8,13H,3-4,9-10,19H2,1-2H3,(H,20,23,25)/t13-/m0/s1
InChIKeyIJPQQTAKSBMHPO-ZDUSSCGKSA-N
XLogP0.72
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42916303
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41145000
(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8016898
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 25363761
(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41082371
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18209179
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CID 9115910
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
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N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8918138) is (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCCn1c(N)c(N(C)C(=O)[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O.
What is the InChIKey of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IJPQQTAKSBMHPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-3-4-9-22-15(19)14(16(23)20-18(22)25)21(2)17(24)13-10-26-11-7-5-6-8-12(11)27-13/h5-8,13H,3-4,9-10,19H2,1-2H3,(H,20,23,25)/t13-/m0/s1.
What are the key properties of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8918138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).