(5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione

C22H20N4O7 — CID 27450280

About (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione

(5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 27450280) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 27450280
• Molecular Formula: C22H20N4O7
• Molecular Weight: 452.42 g/mol
• Exact Mass: 452.13
• IUPAC Name: (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione
• SMILES: C=CCn1c(O)c([C@H]2c3cccc(OC)c3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H20N4O7/c1-4-9-25-19(28)14(17(27)23-21(25)30)13-11-7-6-8-12(32-3)16(11)33-18-15(13)20(29)26(10-5-2)22(31)24-18/h4-8,13,28H,1-2,9-10H2,3H3,(H,24,31)(H,23,27,30)/t13-/m1/s1
• InChIKey: MDHJKGIFBPZCTM-CYBMUJFWSA-N
• XLogP: 0.76
• TPSA: 148.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione (CID 27450280) is (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione is C=CCn1c(O)c([C@H]2c3cccc(OC)c3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O.

What is the InChIKey of (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is MDHJKGIFBPZCTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-4-9-25-19(28)14(17(27)23-21(25)30)13-11-7-6-8-12(32-3)16(11)33-18-15(13)20(29)26(10-5-2)22(31)24-18/h4-8,13,28H,1-2,9-10H2,3H3,(H,24,31)(H,23,27,30)/t13-/m1/s1.

What are the key properties of (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione?

(5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 452.42 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)-9-methoxy-3-prop-2-enyl-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 27450280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).