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

C18H18N4O5 — CID 9334772

IUPAC(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OC)c1
InChIInChI=1S/C18H18N4O5/c1-21-16(20)14(17(24)22(2)18(21)25)15(23)11(9-19)5-10-6-12(26-3)8-13(7-10)27-4/h5-8H,20H2,1-4H3/b11-5+
InChIKeyIBAODQZEKMWQDI-VZUCSPMQSA-N
MW370.37 g/mol
LogP0.47
Rot. Bonds5

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

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 9334772) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID9334772
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OC)c1
InChIInChI=1S/C18H18N4O5/c1-21-16(20)14(17(24)22(2)18(21)25)15(23)11(9-19)5-10-6-12(26-3)8-13(7-10)27-4/h5-8H,20H2,1-4H3/b11-5+
InChIKeyIBAODQZEKMWQDI-VZUCSPMQSA-N
XLogP0.47
TPSA129.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9334578
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 9334556
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 9334776
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 9334735
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 9334504
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile
CID 9334817
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 9334852
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6086511
3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
CID 2363689
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (CID 9334772) is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OC)c1.
What is the InChIKey of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is IBAODQZEKMWQDI-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-21-16(20)14(17(24)22(2)18(21)25)15(23)11(9-19)5-10-6-12(26-3)8-13(7-10)27-4/h5-8H,20H2,1-4H3/b11-5+.
What are the key properties of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 370.37 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 9334772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).