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

C16H25N3O2 — CID 97364448

IUPAC(4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCC(C)OC[C@@]12CCCO[C@@H]1CCN(c1ccncn1)C2
InChIInChI=1S/C16H25N3O2/c1-13(2)21-11-16-6-3-9-20-14(16)5-8-19(10-16)15-4-7-17-12-18-15/h4,7,12-14H,3,5-6,8-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyIAZCXCSMAUCWGA-ZBFHGGJFSA-N
MW291.39 g/mol
LogP2.28
Rot. Bonds4

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

(4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97364448) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97364448
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCC(C)OC[C@@]12CCCO[C@@H]1CCN(c1ccncn1)C2
InChIInChI=1S/C16H25N3O2/c1-13(2)21-11-16-6-3-9-20-14(16)5-8-19(10-16)15-4-7-17-12-18-15/h4,7,12-14H,3,5-6,8-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyIAZCXCSMAUCWGA-ZBFHGGJFSA-N
XLogP2.28
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-4a-(propan-2-yloxymethyl)-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

(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364246
(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
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363120
(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364434
(4aS,8aS)-6-[(6-methyl-2-pyridinyl)methyl]-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810834
(4aS,8aS)-4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124799604
[4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-3-ylmethanone
CID 131653054
6-methyl-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131661729
(3aR,7aS)-5-(6-methoxypyrimidin-4-yl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124794791
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363891
(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363954

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (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) is (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is CC(C)OC[C@@]12CCCO[C@@H]1CCN(c1ccncn1)C2.
What is the InChIKey of (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is IAZCXCSMAUCWGA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(2)21-11-16-6-3-9-20-14(16)5-8-19(10-16)15-4-7-17-12-18-15/h4,7,12-14H,3,5-6,8-11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 291.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-(propan-2-yloxymethyl)-6-pyrimidin-4-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97364448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).