[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

C15H21N3O3 — CID 97363120

IUPAC[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccncn1)C2
InChIInChI=1S/C15H21N3O3/c1-20-10-15-5-2-8-21-13(15)4-7-18(9-15)14(19)12-3-6-16-11-17-12/h3,6,11,13H,2,4-5,7-10H2,1H3/t13-,15-/m0/s1
InChIKeyVKHQKTHLJVLLBQ-ZFWWWQNUSA-N
MW291.35 g/mol
LogP1.13
Rot. Bonds3

About [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (PubChem CID 97363120) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
PubChem CID97363120
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccncn1)C2
InChIInChI=1S/C15H21N3O3/c1-20-10-15-5-2-8-21-13(15)4-7-18(9-15)14(19)12-3-6-16-11-17-12/h3,6,11,13H,2,4-5,7-10H2,1H3/t13-,15-/m0/s1
InChIKeyVKHQKTHLJVLLBQ-ZFWWWQNUSA-N
XLogP1.13
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 131648914
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 131660194
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-methoxy-4-pyridinyl)methanone
CID 131691435
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 131691219
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379498
[(4aR,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 97364320
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-quinolin-3-ylmethanone
CID 97363098
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97379571
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97363240

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (CID 97363120) is [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is COC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccncn1)C2.
What is the InChIKey of [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The InChIKey is VKHQKTHLJVLLBQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-20-10-15-5-2-8-21-13(15)4-7-18(9-15)14(19)12-3-6-16-11-17-12/h3,6,11,13H,2,4-5,7-10H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone has a molecular weight of 291.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97363120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).