2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide

C22H23N3O — CID 121330053

IUPAC2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC34CCC(CC3)c3ccccc34)c2n1
InChIInChI=1S/C22H23N3O/c1-14-13-15(2)25-12-9-18(20(25)23-14)21(26)24-22-10-7-16(8-11-22)17-5-3-4-6-19(17)22/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,24,26)
InChIKeyHQQHQJYFJNYCLA-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.25
Rot. Bonds2

About 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide

2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330053) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330053
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC34CCC(CC3)c3ccccc34)c2n1
InChIInChI=1S/C22H23N3O/c1-14-13-15(2)25-12-9-18(20(25)23-14)21(26)24-22-10-7-16(8-11-22)17-5-3-4-6-19(17)22/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,24,26)
InChIKeyHQQHQJYFJNYCLA-UHFFFAOYSA-N
XLogP4.25
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330053) is 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(C)n2ccc(C(=O)NC34CCC(CC3)c3ccccc34)c2n1.
What is the InChIKey of 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is HQQHQJYFJNYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-14-13-15(2)25-12-9-18(20(25)23-14)21(26)24-22-10-7-16(8-11-22)17-5-3-4-6-19(17)22/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,24,26).
What are the key properties of 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-(1-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).