(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide

C21H22N4O4 — CID 2561039

IUPAC(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O4/c1-2-12-24(17(26)11-10-16-9-6-13-29-16)18-19(22)25(21(28)23-20(18)27)14-15-7-4-3-5-8-15/h3-11,13H,2,12,14,22H2,1H3,(H,23,27,28)/b11-10+
InChIKeyBGTLJLBQTLNETL-ZHACJKMWSA-N
MW394.43 g/mol
LogP2.22
Rot. Bonds7

About (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide

(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide (PubChem CID 2561039) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide
PubChem CID2561039
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O4/c1-2-12-24(17(26)11-10-16-9-6-13-29-16)18-19(22)25(21(28)23-20(18)27)14-15-7-4-3-5-8-15/h3-11,13H,2,12,14,22H2,1H3,(H,23,27,28)/b11-10+
InChIKeyBGTLJLBQTLNETL-ZHACJKMWSA-N
XLogP2.22
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide (CID 2561039) is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide is CCCN(C(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide?
The InChIKey is BGTLJLBQTLNETL-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-2-12-24(17(26)11-10-16-9-6-13-29-16)18-19(22)25(21(28)23-20(18)27)14-15-7-4-3-5-8-15/h3-11,13H,2,12,14,22H2,1H3,(H,23,27,28)/b11-10+.
What are the key properties of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide?
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide has a molecular weight of 394.43 g/mol, XLogP of 2.22, 7 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-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 2561039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).