(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide

C22H30N4O4 — CID 31524199

IUPAC(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
SMILESCOCCCN(C(=O)/C=C/c1cccc(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O4/c1-15(2)14-26-20(23)19(21(28)24-22(26)29)25(11-6-12-30-4)18(27)10-9-17-8-5-7-16(3)13-17/h5,7-10,13,15H,6,11-12,14,23H2,1-4H3,(H,24,28,29)/b10-9+
InChIKeyRHVAPZVKPJWNCV-MDZDMXLPSA-N
MW414.51 g/mol
LogP2.17
Rot. Bonds9

About (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide (PubChem CID 31524199) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
PubChem CID31524199
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
SMILESCOCCCN(C(=O)/C=C/c1cccc(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O4/c1-15(2)14-26-20(23)19(21(28)24-22(26)29)25(11-6-12-30-4)18(27)10-9-17-8-5-7-16(3)13-17/h5,7-10,13,15H,6,11-12,14,23H2,1-4H3,(H,24,28,29)/b10-9+
InChIKeyRHVAPZVKPJWNCV-MDZDMXLPSA-N
XLogP2.17
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 26181942
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 7995118
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 26211770
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 17480203
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 43037608
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3,5-dimethylbenzamide
CID 8840048
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 26183585
methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate
CID 55874466
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide (CID 31524199) is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide is COCCCN(C(=O)/C=C/c1cccc(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is RHVAPZVKPJWNCV-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-15(2)14-26-20(23)19(21(28)24-22(26)29)25(11-6-12-30-4)18(27)10-9-17-8-5-7-16(3)13-17/h5,7-10,13,15H,6,11-12,14,23H2,1-4H3,(H,24,28,29)/b10-9+.
What are the key properties of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide?
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 31524199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).