2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one

C18H11BrN2O2 — CID 11462739

IUPAC2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2nc(Cc3ccc(Br)cc3)ncc12
InChIInChI=1S/C18H11BrN2O2/c19-12-7-5-11(6-8-12)9-16-20-10-14-17(21-16)13-3-1-2-4-15(13)23-18(14)22/h1-8,10H,9H2
InChIKeyMUUCSGHCJQYKFC-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.09
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one

2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one (PubChem CID 11462739) has the molecular formula C18H11BrN2O2 and a molecular weight of 367.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one
PubChem CID11462739
Molecular FormulaC18H11BrN2O2
Molecular Weight367.20 g/mol
Exact Mass366.00
IUPAC Name2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2nc(Cc3ccc(Br)cc3)ncc12
InChIInChI=1S/C18H11BrN2O2/c19-12-7-5-11(6-8-12)9-16-20-10-14-17(21-16)13-3-1-2-4-15(13)23-18(14)22/h1-8,10H,9H2
InChIKeyMUUCSGHCJQYKFC-UHFFFAOYSA-N
XLogP4.09
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one (CID 11462739) is 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one is O=c1oc2ccccc2c2nc(Cc3ccc(Br)cc3)ncc12.
What is the InChIKey of 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one?
The InChIKey is MUUCSGHCJQYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O2/c19-12-7-5-11(6-8-12)9-16-20-10-14-17(21-16)13-3-1-2-4-15(13)23-18(14)22/h1-8,10H,9H2.
What are the key properties of 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one?
2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one has a molecular weight of 367.20 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 11462739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).