2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid

C21H25N3O2 — CID 25190044

IUPAC2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid
SMILESCN(c1cc2c3c(c1)CCCCC3CCCC2)c1ncc(C(=O)O)cn1
InChIInChI=1S/C21H25N3O2/c1-24(21-22-12-17(13-23-21)20(25)26)18-10-15-8-4-2-6-14-7-3-5-9-16(11-18)19(14)15/h10-14H,2-9H2,1H3,(H,25,26)
InChIKeyVYOCULYSEWDCIF-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.48
Rot. Bonds3

About 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid

2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid (PubChem CID 25190044) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid
PubChem CID25190044
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid
SMILESCN(c1cc2c3c(c1)CCCCC3CCCC2)c1ncc(C(=O)O)cn1
InChIInChI=1S/C21H25N3O2/c1-24(21-22-12-17(13-23-21)20(25)26)18-10-15-8-4-2-6-14-7-3-5-9-16(11-18)19(14)15/h10-14H,2-9H2,1H3,(H,25,26)
InChIKeyVYOCULYSEWDCIF-UHFFFAOYSA-N
XLogP4.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid (CID 25190044) is 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid is CN(c1cc2c3c(c1)CCCCC3CCCC2)c1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is VYOCULYSEWDCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-24(21-22-12-17(13-23-21)20(25)26)18-10-15-8-4-2-6-14-7-3-5-9-16(11-18)19(14)15/h10-14H,2-9H2,1H3,(H,25,26).
What are the key properties of 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid?
2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 25190044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).