(E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid

C19H14N4O7 — CID 171357732

IUPAC(E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C2C(C#N)=C(NC(=O)/C=C/C(=O)O)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H14N4O7/c1-29-10-4-2-9(3-5-10)14-11(8-20)17(21-12(24)6-7-13(25)26)30-18-15(14)16(27)22-19(28)23-18/h2-7,14H,1H3,(H,21,24)(H,25,26)(H2,22,23,27,28)/b7-6+
InChIKeyNBGBUCYNSSEDFR-VOTSOKGWSA-N
MW410.34 g/mol
LogP0.09
Rot. Bonds5

About (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 171357732) has the molecular formula C19H14N4O7 and a molecular weight of 410.34 g/mol. Its IUPAC name is (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid
PubChem CID171357732
Molecular FormulaC19H14N4O7
Molecular Weight410.34 g/mol
Exact Mass410.09
IUPAC Name(E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C2C(C#N)=C(NC(=O)/C=C/C(=O)O)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H14N4O7/c1-29-10-4-2-9(3-5-10)14-11(8-20)17(21-12(24)6-7-13(25)26)30-18-15(14)16(27)22-19(28)23-18/h2-7,14H,1H3,(H,21,24)(H,25,26)(H2,22,23,27,28)/b7-6+
InChIKeyNBGBUCYNSSEDFR-VOTSOKGWSA-N
XLogP0.09
TPSA174.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid (CID 171357732) is (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid is COc1ccc(C2C(C#N)=C(NC(=O)/C=C/C(=O)O)Oc3[nH]c(=O)[nH]c(=O)c32)cc1.
What is the InChIKey of (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NBGBUCYNSSEDFR-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14N4O7/c1-29-10-4-2-9(3-5-10)14-11(8-20)17(21-12(24)6-7-13(25)26)30-18-15(14)16(27)22-19(28)23-18/h2-7,14H,1H3,(H,21,24)(H,25,26)(H2,22,23,27,28)/b7-6+.
What are the key properties of (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 410.34 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 171357732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).