3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline

C17H17F2N5 — CID 164593909

IUPAC3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline
SMILESC=C(N)c1ncn2c1N(C)C(=C)C(c1c(F)ccc(NC)c1F)=C2
InChIInChI=1S/C17H17F2N5/c1-9(20)16-17-23(4)10(2)11(7-24(17)8-22-16)14-12(18)5-6-13(21-3)15(14)19/h5-8,21H,1-2,20H2,3-4H3
InChIKeyDJFATTGZKHPWTH-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.09
Rot. Bonds3

About 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline

3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline (PubChem CID 164593909) has the molecular formula C17H17F2N5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline.

Molecular Properties

Compound Name3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline
PubChem CID164593909
Molecular FormulaC17H17F2N5
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline
SMILESC=C(N)c1ncn2c1N(C)C(=C)C(c1c(F)ccc(NC)c1F)=C2
InChIInChI=1S/C17H17F2N5/c1-9(20)16-17-23(4)10(2)11(7-24(17)8-22-16)14-12(18)5-6-13(21-3)15(14)19/h5-8,21H,1-2,20H2,3-4H3
InChIKeyDJFATTGZKHPWTH-UHFFFAOYSA-N
XLogP3.09
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline?
The IUPAC name of 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline (CID 164593909) is 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline.
What is the SMILES notation for 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline?
The canonical SMILES for 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline is C=C(N)c1ncn2c1N(C)C(=C)C(c1c(F)ccc(NC)c1F)=C2.
What is the InChIKey of 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline?
The InChIKey is DJFATTGZKHPWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5/c1-9(20)16-17-23(4)10(2)11(7-24(17)8-22-16)14-12(18)5-6-13(21-3)15(14)19/h5-8,21H,1-2,20H2,3-4H3.
What are the key properties of 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline?
3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline has a molecular weight of 329.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline is sourced from PubChem (CID 164593909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).