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

C14H21FN4O2 — CID 172897029

IUPAC[(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCN(C)c1nc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ncc1F
InChIInChI=1S/C14H21FN4O2/c1-18(2)13-10(15)7-16-14(17-13)19-3-4-21-12-6-9(8-20)5-11(12)19/h7,9,11-12,20H,3-6,8H2,1-2H3/t9-,11+,12+/m1/s1
InChIKeyJNILJLDJJOFIFE-USWWRNFRSA-N
MW296.35 g/mol
LogP0.66
Rot. Bonds3

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

[(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172897029) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-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-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172897029
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name[(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCN(C)c1nc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ncc1F
InChIInChI=1S/C14H21FN4O2/c1-18(2)13-10(15)7-16-14(17-13)19-3-4-21-12-6-9(8-20)5-11(12)19/h7,9,11-12,20H,3-6,8H2,1-2H3/t9-,11+,12+/m1/s1
InChIKeyJNILJLDJJOFIFE-USWWRNFRSA-N
XLogP0.66
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-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
(3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 157015937
[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-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}octahydrocyclopenta[b][1,4]oxazin-6-yl)methanol
CID 172897101
(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
(4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131663788
[(4aS,6R)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154823258

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-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-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172897029) is [(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-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-[4-(dimethylamino)-5-fluoropyrimidin-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-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is CN(C)c1nc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ncc1F.
What is the InChIKey of [(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is JNILJLDJJOFIFE-USWWRNFRSA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-18(2)13-10(15)7-16-14(17-13)19-3-4-21-12-6-9(8-20)5-11(12)19/h7,9,11-12,20H,3-6,8H2,1-2H3/t9-,11+,12+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 296.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172897029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).