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

C22H29N5O5 — CID 26205814

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
SMILESCCCCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O5/c1-3-5-9-15-25(18(28)13-12-16-10-7-8-11-17(16)27(31)32)19-20(23)26(14-6-4-2)22(30)24-21(19)29/h7-8,10-13H,3-6,9,14-15,23H2,1-2H3,(H,24,29,30)/b13-12+
InChIKeyZVSNZUMUEFJSMP-OUKQBFOZSA-N
MW443.50 g/mol
LogP3.06
Rot. Bonds11

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

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide (PubChem CID 26205814) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
PubChem CID26205814
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
SMILESCCCCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O5/c1-3-5-9-15-25(18(28)13-12-16-10-7-8-11-17(16)27(31)32)19-20(23)26(14-6-4-2)22(30)24-21(19)29/h7-8,10-13H,3-6,9,14-15,23H2,1-2H3,(H,24,29,30)/b13-12+
InChIKeyZVSNZUMUEFJSMP-OUKQBFOZSA-N
XLogP3.06
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 26176034
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-N-propylprop-2-enamide
CID 16594296
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 26185744
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide
CID 30252338
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide
CID 16550099
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 29309974
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 26195724
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-2-(trifluoromethyl)benzamide
CID 26205785
(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)-N-(3-methylbutyl)-3-phenylbut-2-enamide
CID 78904288
benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987801

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide (CID 26205814) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide is CCCCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide?
The InChIKey is ZVSNZUMUEFJSMP-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-3-5-9-15-25(18(28)13-12-16-10-7-8-11-17(16)27(31)32)19-20(23)26(14-6-4-2)22(30)24-21(19)29/h7-8,10-13H,3-6,9,14-15,23H2,1-2H3,(H,24,29,30)/b13-12+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide has a molecular weight of 443.50 g/mol, XLogP of 3.06, 11 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-(2-nitrophenyl)-N-pentylprop-2-enamide is sourced from PubChem (CID 26205814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).