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

C21H27ClN4O3 — CID 29441374

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H27ClN4O3/c1-3-5-12-25(17(27)11-10-15-8-7-9-16(22)14-15)18-19(23)26(13-6-4-2)21(29)24-20(18)28/h7-11,14H,3-6,12-13,23H2,1-2H3,(H,24,28,29)/b11-10+
InChIKeyBFPVHHXKNKGFDW-ZHACJKMWSA-N
MW418.93 g/mol
LogP3.42
Rot. Bonds9

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

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 29441374) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
PubChem CID29441374
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H27ClN4O3/c1-3-5-12-25(17(27)11-10-15-8-7-9-16(22)14-15)18-19(23)26(13-6-4-2)21(29)24-20(18)28/h7-11,14H,3-6,12-13,23H2,1-2H3,(H,24,28,29)/b11-10+
InChIKeyBFPVHHXKNKGFDW-ZHACJKMWSA-N
XLogP3.42
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 31494741
(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-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
CID 4816311
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
(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-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-(2-nitrophenyl)-N-pentylprop-2-enamide
CID 26205814
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 26195924
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide
CID 16550099
(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-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16595557
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide (CID 29441374) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide is CCCCN(C(=O)/C=C/c1cccc(Cl)c1)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)-N-butyl-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is BFPVHHXKNKGFDW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-3-5-12-25(17(27)11-10-15-8-7-9-16(22)14-15)18-19(23)26(13-6-4-2)21(29)24-20(18)28/h7-11,14H,3-6,12-13,23H2,1-2H3,(H,24,28,29)/b11-10+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 418.93 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 29441374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).