3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C24H23N5O2 — CID 67246969

IUPAC3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCC(C)(C)/C=C/c1cc2c(cn1)Oc1ccc(-c3cncnc3)cc1C21COC(N)=N1
InChIInChI=1S/C24H23N5O2/c1-23(2,3)7-6-17-9-19-21(12-28-17)31-20-5-4-15(16-10-26-14-27-11-16)8-18(20)24(19)13-30-22(25)29-24/h4-12,14H,13H2,1-3H3,(H2,25,29)/b7-6+
InChIKeySYBHPULLFIAINA-VOTSOKGWSA-N
MW413.48 g/mol
LogP4.29
Rot. Bonds2

About 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 67246969) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID67246969
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCC(C)(C)/C=C/c1cc2c(cn1)Oc1ccc(-c3cncnc3)cc1C21COC(N)=N1
InChIInChI=1S/C24H23N5O2/c1-23(2,3)7-6-17-9-19-21(12-28-17)31-20-5-4-15(16-10-26-14-27-11-16)8-18(20)24(19)13-30-22(25)29-24/h4-12,14H,13H2,1-3H3,(H2,25,29)/b7-6+
InChIKeySYBHPULLFIAINA-VOTSOKGWSA-N
XLogP4.29
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 67246969) is 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is CC(C)(C)/C=C/c1cc2c(cn1)Oc1ccc(-c3cncnc3)cc1C21COC(N)=N1.
What is the InChIKey of 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is SYBHPULLFIAINA-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-23(2,3)7-6-17-9-19-21(12-28-17)31-20-5-4-15(16-10-26-14-27-11-16)8-18(20)24(19)13-30-22(25)29-24/h4-12,14H,13H2,1-3H3,(H2,25,29)/b7-6+.
What are the key properties of 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 413.48 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 67246969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).