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

C20H20N4O5 — CID 2547893

IUPAC(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESNc1c(N(CCO)C(=O)/C=C/c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H20N4O5/c21-18-17(23(10-11-25)16(26)9-8-15-7-4-12-29-15)19(27)22-20(28)24(18)13-14-5-2-1-3-6-14/h1-9,12,25H,10-11,13,21H2,(H,22,27,28)/b9-8+
InChIKeyCZVCYSZQWMYRQH-CMDGGOBGSA-N
MW396.40 g/mol
LogP0.80
Rot. Bonds7

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

(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 2547893) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID2547893
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESNc1c(N(CCO)C(=O)/C=C/c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H20N4O5/c21-18-17(23(10-11-25)16(26)9-8-15-7-4-12-29-15)19(27)22-20(28)24(18)13-14-5-2-1-3-6-14/h1-9,12,25H,10-11,13,21H2,(H,22,27,28)/b9-8+
InChIKeyCZVCYSZQWMYRQH-CMDGGOBGSA-N
XLogP0.80
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide (CID 2547893) is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide is Nc1c(N(CCO)C(=O)/C=C/c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is CZVCYSZQWMYRQH-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20N4O5/c21-18-17(23(10-11-25)16(26)9-8-15-7-4-12-29-15)19(27)22-20(28)24(18)13-14-5-2-1-3-6-14/h1-9,12,25H,10-11,13,21H2,(H,22,27,28)/b9-8+.
What are the key properties of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide?
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 396.40 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 2547893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).