(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C18H27N3O2 — CID 97364246

IUPAC(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1cc(N2CC[C@H]3OCCC[C@]3(COCC3CCC3)C2)ncn1
InChIInChI=1S/C18H27N3O2/c1-3-15(4-1)11-22-13-18-7-2-10-23-16(18)6-9-21(12-18)17-5-8-19-14-20-17/h5,8,14-16H,1-4,6-7,9-13H2/t16-,18-/m1/s1
InChIKeyWFXUVGWGGVDIBB-SJLPKXTDSA-N
MW317.43 g/mol
LogP2.67
Rot. Bonds5

About (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97364246) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97364246
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1cc(N2CC[C@H]3OCCC[C@]3(COCC3CCC3)C2)ncn1
InChIInChI=1S/C18H27N3O2/c1-3-15(4-1)11-22-13-18-7-2-10-23-16(18)6-9-21(12-18)17-5-8-19-14-20-17/h5,8,14-16H,1-4,6-7,9-13H2/t16-,18-/m1/s1
InChIKeyWFXUVGWGGVDIBB-SJLPKXTDSA-N
XLogP2.67
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

(4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364448
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363891
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
(4aR,8aS)-4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363005
(4aS,8aS)-4a-(methoxymethyl)-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810525
4a-(cyclopentylmethoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131648089
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97363839
4a-(cyclobutylmethoxymethyl)-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131639726
(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98816463
(4aS,8aR)-4a-(cyclobutylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810781
(4aS,8aR)-6-(cyclopropylmethyl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364138
(4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97387478

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97364246) is (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is c1cc(N2CC[C@H]3OCCC[C@]3(COCC3CCC3)C2)ncn1.
What is the InChIKey of (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is WFXUVGWGGVDIBB-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-3-15(4-1)11-22-13-18-7-2-10-23-16(18)6-9-21(12-18)17-5-8-19-14-20-17/h5,8,14-16H,1-4,6-7,9-13H2/t16-,18-/m1/s1.
What are the key properties of (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 317.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97364246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).