2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione

C21H18N2O4 — CID 667297

IUPAC2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C21H18N2O4/c1-3-17-22-20-18(19(24)15-6-4-5-7-16(15)27-20)21(25)23(17)12-13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyOUDFIOVNIWPUCQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.12
Rot. Bonds4

About 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione

2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 667297) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID667297
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C21H18N2O4/c1-3-17-22-20-18(19(24)15-6-4-5-7-16(15)27-20)21(25)23(17)12-13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyOUDFIOVNIWPUCQ-UHFFFAOYSA-N
XLogP3.12
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione (CID 667297) is 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione is CCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1.
What is the InChIKey of 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is OUDFIOVNIWPUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-17-22-20-18(19(24)15-6-4-5-7-16(15)27-20)21(25)23(17)12-13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 362.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 667297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).