(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile

C17H15FN4O4 — CID 9334862

IUPAC(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1F
InChIInChI=1S/C17H15FN4O4/c1-21-15(20)13(16(24)22(2)17(21)25)14(23)10(8-19)6-9-4-5-12(26-3)11(18)7-9/h4-7H,20H2,1-3H3/b10-6+
InChIKeyBNXMNAWQZZNEBD-UXBLZVDNSA-N
MW358.33 g/mol
LogP0.60
Rot. Bonds4

About (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 9334862) has the molecular formula C17H15FN4O4 and a molecular weight of 358.33 g/mol. Its IUPAC name is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
PubChem CID9334862
Molecular FormulaC17H15FN4O4
Molecular Weight358.33 g/mol
Exact Mass358.11
IUPAC Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1F
InChIInChI=1S/C17H15FN4O4/c1-21-15(20)13(16(24)22(2)17(21)25)14(23)10(8-19)6-9-4-5-12(26-3)11(18)7-9/h4-7H,20H2,1-3H3/b10-6+
InChIKeyBNXMNAWQZZNEBD-UXBLZVDNSA-N
XLogP0.60
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile (CID 9334862) is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1F.
What is the InChIKey of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is BNXMNAWQZZNEBD-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H15FN4O4/c1-21-15(20)13(16(24)22(2)17(21)25)14(23)10(8-19)6-9-4-5-12(26-3)11(18)7-9/h4-7H,20H2,1-3H3/b10-6+.
What are the key properties of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 358.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 9334862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).