(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid

C19H20N4O4 — CID 6447879

IUPAC(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc21
InChIInChI=1S/C19H20N4O4/c1-11(2)10-23-17-15(18(26)22(3)19(23)27)20-16(21-17)13-7-4-12(5-8-13)6-9-14(24)25/h4-9,11H,10H2,1-3H3,(H,20,21)(H,24,25)/b9-6+
InChIKeyDHINCXPFWWHQGY-RMKNXTFCSA-N
MW368.39 g/mol
LogP1.84
Rot. Bonds5

About (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid (PubChem CID 6447879) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
PubChem CID6447879
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc21
InChIInChI=1S/C19H20N4O4/c1-11(2)10-23-17-15(18(26)22(3)19(23)27)20-16(21-17)13-7-4-12(5-8-13)6-9-14(24)25/h4-9,11H,10H2,1-3H3,(H,20,21)(H,24,25)/b9-6+
InChIKeyDHINCXPFWWHQGY-RMKNXTFCSA-N
XLogP1.84
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.84
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)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid (CID 6447879) is (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc21.
What is the InChIKey of (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
The InChIKey is DHINCXPFWWHQGY-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-11(2)10-23-17-15(18(26)22(3)19(23)27)20-16(21-17)13-7-4-12(5-8-13)6-9-14(24)25/h4-9,11H,10H2,1-3H3,(H,20,21)(H,24,25)/b9-6+.
What are the key properties of (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid has a molecular weight of 368.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6447879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).