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

C19H22Cl2N4O3 — CID 30252338

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide
SMILESCCCCn1c(N)c(N(CC)C(=O)/C=C/c2cccc(Cl)c2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C19H22Cl2N4O3/c1-3-5-11-25-17(22)16(18(27)23-19(25)28)24(4-2)14(26)10-9-12-7-6-8-13(20)15(12)21/h6-10H,3-5,11,22H2,1-2H3,(H,23,27,28)/b10-9+
InChIKeySEERIHFGXHFQJS-MDZDMXLPSA-N
MW425.32 g/mol
LogP3.29
Rot. Bonds7

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

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide (PubChem CID 30252338) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide
PubChem CID30252338
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide
SMILESCCCCn1c(N)c(N(CC)C(=O)/C=C/c2cccc(Cl)c2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C19H22Cl2N4O3/c1-3-5-11-25-17(22)16(18(27)23-19(25)28)24(4-2)14(26)10-9-12-7-6-8-13(20)15(12)21/h6-10H,3-5,11,22H2,1-2H3,(H,23,27,28)/b10-9+
InChIKeySEERIHFGXHFQJS-MDZDMXLPSA-N
XLogP3.29
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.29
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)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2,3-dichlorobenzamide
CID 26186362
(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-[2-(difluoromethoxy)phenyl]-N-propylprop-2-enamide
CID 16594296
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(2-methylpropyl)propanamide
CID 38909026
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-bromo-N-ethylbenzamide
CID 7925744
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 26195724
(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-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 30725123
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 26176034
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 8598664

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide (CID 30252338) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide is CCCCn1c(N)c(N(CC)C(=O)/C=C/c2cccc(Cl)c2Cl)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide?
The InChIKey is SEERIHFGXHFQJS-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3/c1-3-5-11-25-17(22)16(18(27)23-19(25)28)24(4-2)14(26)10-9-12-7-6-8-13(20)15(12)21/h6-10H,3-5,11,22H2,1-2H3,(H,23,27,28)/b10-9+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide has a molecular weight of 425.32 g/mol, XLogP of 3.29, 7 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)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide is sourced from PubChem (CID 30252338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).