[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C22H22N4O6 — CID 18227503

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1
InChIInChI=1S/C22H22N4O6/c1-14-8-9-16(32-14)10-11-18(28)31-13-17(27)25(2)19-20(23)26(22(30)24-21(19)29)12-15-6-4-3-5-7-15/h3-11H,12-13,23H2,1-2H3,(H,24,29,30)/b11-10+
InChIKeyWQGAJWPLYZWZFY-ZHACJKMWSA-N
MW438.44 g/mol
LogP1.29
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 18227503) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID18227503
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1
InChIInChI=1S/C22H22N4O6/c1-14-8-9-16(32-14)10-11-18(28)31-13-17(27)25(2)19-20(23)26(22(30)24-21(19)29)12-15-6-4-3-5-7-15/h3-11H,12-13,23H2,1-2H3,(H,24,29,30)/b11-10+
InChIKeyWQGAJWPLYZWZFY-ZHACJKMWSA-N
XLogP1.29
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-Furan-2-yl-1-(4-methyl-piperazine-1-carbonyl)-vinyl]-benzamide
CID 5765237
N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
CID 3837456
N-[2-(5-methyl-2-furyl)-1-({[2-(4-morpholinyl)ethyl]amino}carbonyl)vinyl]benzamide
CID 5292081
N-[2-phenyl-1-(1-piperidinylcarbonyl)vinyl]-2-furamide
CID 738317
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 2478981
N-[1-(2,6-Dimethyl-morpholine-4-carbonyl)-2-furan-2-yl-vinyl]-benzamide
CID 5765225
N-[2-Furan-2-yl-1-(morpholine-4-carbonyl)-vinyl]-4-methyl-benzamide
CID 680240
(5E)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 846545
N-[(1E)-1-(4-methoxyphenyl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1134909
2-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2087630
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526638
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 2526947

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 18227503) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is WQGAJWPLYZWZFY-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-14-8-9-16(32-14)10-11-18(28)31-13-17(27)25(2)19-20(23)26(22(30)24-21(19)29)12-15-6-4-3-5-7-15/h3-11H,12-13,23H2,1-2H3,(H,24,29,30)/b11-10+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 438.44 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 18227503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).