(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide

C19H22N4O5 — CID 9115910

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
SMILESCCCCn1c(N)c(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O5/c1-3-4-9-23-17(20)16(18(25)21-19(23)26)22(2)15(24)8-6-12-5-7-13-14(10-12)28-11-27-13/h5-8,10H,3-4,9,11,20H2,1-2H3,(H,21,25,26)/b8-6+
InChIKeyNNCQTWAFQTWGQH-SOFGYWHQSA-N
MW386.41 g/mol
LogP1.32
Rot. Bonds6

About (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide (PubChem CID 9115910) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
PubChem CID9115910
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
SMILESCCCCn1c(N)c(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O5/c1-3-4-9-23-17(20)16(18(25)21-19(23)26)22(2)15(24)8-6-12-5-7-13-14(10-12)28-11-27-13/h5-8,10H,3-4,9,11,20H2,1-2H3,(H,21,25,26)/b8-6+
InChIKeyNNCQTWAFQTWGQH-SOFGYWHQSA-N
XLogP1.32
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione
CID 112807483
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7701190
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 55504618
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 34052379
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
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)-2-bromo-5-fluoro-N-methylbenzamide
CID 46611762
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 25162085
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3708458

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide (CID 9115910) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide is CCCCn1c(N)c(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
The InChIKey is NNCQTWAFQTWGQH-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-3-4-9-23-17(20)16(18(25)21-19(23)26)22(2)15(24)8-6-12-5-7-13-14(10-12)28-11-27-13/h5-8,10H,3-4,9,11,20H2,1-2H3,(H,21,25,26)/b8-6+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide has a molecular weight of 386.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 9115910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).