(4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]

C18H11BrN4O2 — CID 67382943

IUPAC(4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]
SMILESBrc1cnc2c(c1)[C@]1(COC=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C18H11BrN4O2/c19-13-4-15-17(22-7-13)25-16-2-1-11(12-5-20-9-21-6-12)3-14(16)18(15)8-24-10-23-18/h1-7,9-10H,8H2/t18-/m0/s1
InChIKeyZMNLYWCEIHTOGC-SFHVURJKSA-N
MW395.22 g/mol
LogP3.71
Rot. Bonds1

About (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]

(4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine] (PubChem CID 67382943) has the molecular formula C18H11BrN4O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine].

Molecular Properties

Compound Name(4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]
PubChem CID67382943
Molecular FormulaC18H11BrN4O2
Molecular Weight395.22 g/mol
Exact Mass394.01
IUPAC Name(4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]
SMILESBrc1cnc2c(c1)[C@]1(COC=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C18H11BrN4O2/c19-13-4-15-17(22-7-13)25-16-2-1-11(12-5-20-9-21-6-12)3-14(16)18(15)8-24-10-23-18/h1-7,9-10H,8H2/t18-/m0/s1
InChIKeyZMNLYWCEIHTOGC-SFHVURJKSA-N
XLogP3.71
TPSA69.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]?
The IUPAC name of (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine] (CID 67382943) is (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine].
What is the SMILES notation for (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]?
The canonical SMILES for (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine] is Brc1cnc2c(c1)[C@]1(COC=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]?
The InChIKey is ZMNLYWCEIHTOGC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H11BrN4O2/c19-13-4-15-17(22-7-13)25-16-2-1-11(12-5-20-9-21-6-12)3-14(16)18(15)8-24-10-23-18/h1-7,9-10H,8H2/t18-/m0/s1.
What are the key properties of (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]?
(4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine] has a molecular weight of 395.22 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-bromo-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine] is sourced from PubChem (CID 67382943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).