[(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

C13H19N3O2 — CID 172897080

IUPAC[(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCc1cnc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)nc1
InChIInChI=1S/C13H19N3O2/c1-9-6-14-13(15-7-9)16-2-3-18-12-5-10(8-17)4-11(12)16/h6-7,10-12,17H,2-5,8H2,1H3/t10-,11+,12+/m1/s1
InChIKeyAVFJTYBVWWYCQH-WOPDTQHZSA-N
MW249.31 g/mol
LogP0.76
Rot. Bonds2

About [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

[(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172897080) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172897080
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCc1cnc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)nc1
InChIInChI=1S/C13H19N3O2/c1-9-6-14-13(15-7-9)16-2-3-18-12-5-10(8-17)4-11(12)16/h6-7,10-12,17H,2-5,8H2,1H3/t10-,11+,12+/m1/s1
InChIKeyAVFJTYBVWWYCQH-WOPDTQHZSA-N
XLogP0.76
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol with MolForge

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Related Compounds

[(4aS,6R)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154817733
[(4aS,6R)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154821017
[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154821077
[(4aS,6R)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 155509982
[rel-(4aS,6R,7aS)-4-(5-fluoro-4-methoxy-2-pyrimidinyl)octahydrocyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896244
{rel-(4aS,6R,7aS)-4-[2-(trifluoromethyl)-4-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172896756
{rel-(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172897029
(rel-(4aS,6R,7aS)-4-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}octahydrocyclopenta[b][1,4]oxazin-6-yl)methanol
CID 172897101
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 131652503
(4aS,6S,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403729
(4aS,6R,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403730
2-[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 97511811

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172897080) is [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is Cc1cnc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)nc1.
What is the InChIKey of [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is AVFJTYBVWWYCQH-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-6-14-13(15-7-9)16-2-3-18-12-5-10(8-17)4-11(12)16/h6-7,10-12,17H,2-5,8H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 249.31 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172897080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).