1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine

C21H26N2 — CID 54112799

IUPAC1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine
SMILESC=C(c1ccc2ccccc2c1)C(C)N1CCCN2CCCC21
InChIInChI=1S/C21H26N2/c1-16(19-11-10-18-7-3-4-8-20(18)15-19)17(2)23-14-6-13-22-12-5-9-21(22)23/h3-4,7-8,10-11,15,17,21H,1,5-6,9,12-14H2,2H3
InChIKeyNIGOAJJJTVVBDX-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.37
Rot. Bonds3

About 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine

1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine (PubChem CID 54112799) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine.

Molecular Properties

Compound Name1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine
PubChem CID54112799
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine
SMILESC=C(c1ccc2ccccc2c1)C(C)N1CCCN2CCCC21
InChIInChI=1S/C21H26N2/c1-16(19-11-10-18-7-3-4-8-20(18)15-19)17(2)23-14-6-13-22-12-5-9-21(22)23/h3-4,7-8,10-11,15,17,21H,1,5-6,9,12-14H2,2H3
InChIKeyNIGOAJJJTVVBDX-UHFFFAOYSA-N
XLogP4.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
The IUPAC name of 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine (CID 54112799) is 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine.
What is the SMILES notation for 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
The canonical SMILES for 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine is C=C(c1ccc2ccccc2c1)C(C)N1CCCN2CCCC21.
What is the InChIKey of 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
The InChIKey is NIGOAJJJTVVBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-16(19-11-10-18-7-3-4-8-20(18)15-19)17(2)23-14-6-13-22-12-5-9-21(22)23/h3-4,7-8,10-11,15,17,21H,1,5-6,9,12-14H2,2H3.
What are the key properties of 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine has a molecular weight of 306.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine is sourced from PubChem (CID 54112799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).