(2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide

C18H28N4O3 — CID 38019279

IUPAC(2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N(CCCC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-5-7-9-10-14(23)21(11-8-6-2)15-16(19)22(12-13(3)4)18(25)20-17(15)24/h5,7,9-10,13H,6,8,11-12,19H2,1-4H3,(H,20,24,25)/b7-5+,10-9+
InChIKeyZARGVGPPXYLXFU-GLVZAGOZSA-N
MW348.45 g/mol
LogP2.04
Rot. Bonds8

About (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide

(2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide (PubChem CID 38019279) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide
PubChem CID38019279
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N(CCCC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-5-7-9-10-14(23)21(11-8-6-2)15-16(19)22(12-13(3)4)18(25)20-17(15)24/h5,7,9-10,13H,6,8,11-12,19H2,1-4H3,(H,20,24,25)/b7-5+,10-9+
InChIKeyZARGVGPPXYLXFU-GLVZAGOZSA-N
XLogP2.04
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide
CID 31492505
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
6-amino-5-[butyl(2-hydroxyethyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 60648892
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide
CID 8583532
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(4-methylphenoxy)acetamide
CID 26211215
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylnaphthalene-2-carboxamide
CID 26211447
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,6-dimethylphenoxy)acetamide
CID 26211241
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-ethoxybenzamide
CID 26211467
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 26185744
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexyl(methyl)amino]acetamide
CID 4818322
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 7995118

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide (CID 38019279) is (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide is C/C=C/C=C/C(=O)N(CCCC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide?
The InChIKey is ZARGVGPPXYLXFU-GLVZAGOZSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-5-7-9-10-14(23)21(11-8-6-2)15-16(19)22(12-13(3)4)18(25)20-17(15)24/h5,7,9-10,13H,6,8,11-12,19H2,1-4H3,(H,20,24,25)/b7-5+,10-9+.
What are the key properties of (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide?
(2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide has a molecular weight of 348.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide is sourced from PubChem (CID 38019279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).