7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione

C15H13BrN2O4 — CID 666693

IUPAC7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOCCn1c(C)nc2oc3ccc(Br)cc3c(=O)c2c1=O
InChIInChI=1S/C15H13BrN2O4/c1-8-17-14-12(15(20)18(8)5-6-21-2)13(19)10-7-9(16)3-4-11(10)22-14/h3-4,7H,5-6H2,1-2H3
InChIKeyMDSHVXIJWMNUFS-UHFFFAOYSA-N
MW365.18 g/mol
LogP2.22
Rot. Bonds3

About 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione

7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 666693) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID666693
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOCCn1c(C)nc2oc3ccc(Br)cc3c(=O)c2c1=O
InChIInChI=1S/C15H13BrN2O4/c1-8-17-14-12(15(20)18(8)5-6-21-2)13(19)10-7-9(16)3-4-11(10)22-14/h3-4,7H,5-6H2,1-2H3
InChIKeyMDSHVXIJWMNUFS-UHFFFAOYSA-N
XLogP2.22
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 52.22
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 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione (CID 666693) is 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione is COCCn1c(C)nc2oc3ccc(Br)cc3c(=O)c2c1=O.
What is the InChIKey of 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is MDSHVXIJWMNUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-8-17-14-12(15(20)18(8)5-6-21-2)13(19)10-7-9(16)3-4-11(10)22-14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione?
7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 365.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-methoxyethyl)-2-methylchromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 666693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).