2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone

C16H21N3O2 — CID 71914876

IUPAC2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone
SMILESO=C(c1ccnc(C2CC2)n1)N1CCC2OCCCC2C1
InChIInChI=1S/C16H21N3O2/c20-16(13-5-7-17-15(18-13)11-3-4-11)19-8-6-14-12(10-19)2-1-9-21-14/h5,7,11-12,14H,1-4,6,8-10H2
InChIKeyGONFGMYGNWXTAE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.00
Rot. Bonds2

About 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone

2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone (PubChem CID 71914876) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone
PubChem CID71914876
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone
SMILESO=C(c1ccnc(C2CC2)n1)N1CCC2OCCCC2C1
InChIInChI=1S/C16H21N3O2/c20-16(13-5-7-17-15(18-13)11-3-4-11)19-8-6-14-12(10-19)2-1-9-21-14/h5,7,11-12,14H,1-4,6,8-10H2
InChIKeyGONFGMYGNWXTAE-UHFFFAOYSA-N
XLogP2.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone?
The IUPAC name of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone (CID 71914876) is 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone is O=C(c1ccnc(C2CC2)n1)N1CCC2OCCCC2C1.
What is the InChIKey of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone?
The InChIKey is GONFGMYGNWXTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16(13-5-7-17-15(18-13)11-3-4-11)19-8-6-14-12(10-19)2-1-9-21-14/h5,7,11-12,14H,1-4,6,8-10H2.
What are the key properties of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone?
2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone is sourced from PubChem (CID 71914876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).