(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide

C22H29BrN4O4 — CID 16550099

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cc(Br)ccc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H29BrN4O4/c1-4-6-12-26(18(28)11-8-15-14-16(23)9-10-17(15)31-3)19-20(24)27(13-7-5-2)22(30)25-21(19)29/h8-11,14H,4-7,12-13,24H2,1-3H3,(H,25,29,30)/b11-8+
InChIKeyRYPUAKDCMKQEJL-DHZHZOJOSA-N
MW493.40 g/mol
LogP3.54
Rot. Bonds10

About (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide (PubChem CID 16550099) has the molecular formula C22H29BrN4O4 and a molecular weight of 493.40 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide
PubChem CID16550099
Molecular FormulaC22H29BrN4O4
Molecular Weight493.40 g/mol
Exact Mass492.14
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cc(Br)ccc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H29BrN4O4/c1-4-6-12-26(18(28)11-8-15-14-16(23)9-10-17(15)31-3)19-20(24)27(13-7-5-2)22(30)25-21(19)29/h8-11,14H,4-7,12-13,24H2,1-3H3,(H,25,29,30)/b11-8+
InChIKeyRYPUAKDCMKQEJL-DHZHZOJOSA-N
XLogP3.54
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 26185744
(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)-3-[2-(difluoromethoxy)phenyl]-N-propylprop-2-enamide
CID 16594296
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(4-butoxy-3-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 55344818
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
CID 26205814
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-N-butyl-5-methoxybenzamide
CID 26185525
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 24687834
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide
CID 26205740
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-N-butylpyridine-3-carboxamide
CID 16550113
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide
CID 30252338

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide (CID 16550099) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide is CCCCN(C(=O)/C=C/c1cc(Br)ccc1OC)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-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide?
The InChIKey is RYPUAKDCMKQEJL-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H29BrN4O4/c1-4-6-12-26(18(28)11-8-15-14-16(23)9-10-17(15)31-3)19-20(24)27(13-7-5-2)22(30)25-21(19)29/h8-11,14H,4-7,12-13,24H2,1-3H3,(H,25,29,30)/b11-8+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide has a molecular weight of 493.40 g/mol, XLogP of 3.54, 10 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-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide is sourced from PubChem (CID 16550099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).