[(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C14H21FN4O2 — CID 137345524

IUPAC[(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCN(C)c1nc(N2C[C@@H]3COCC[C@]3(CO)C2)ncc1F
InChIInChI=1S/C14H21FN4O2/c1-18(2)12-11(15)5-16-13(17-12)19-6-10-7-21-4-3-14(10,8-19)9-20/h5,10,20H,3-4,6-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyZABAGQWVLHVMNT-QMTHXVAHSA-N
MW296.35 g/mol
LogP0.52
Rot. Bonds3

About [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137345524) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137345524
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name[(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCN(C)c1nc(N2C[C@@H]3COCC[C@]3(CO)C2)ncc1F
InChIInChI=1S/C14H21FN4O2/c1-18(2)12-11(15)5-16-13(17-12)19-6-10-7-21-4-3-14(10,8-19)9-20/h5,10,20H,3-4,6-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyZABAGQWVLHVMNT-QMTHXVAHSA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol with MolForge

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Related Compounds

[1-[5-Fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72916904
2-[1-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-3-yl]propan-2-ol
CID 50957693
[1-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 78085923
(7S,8aS)-7-hydroxymethyl-2-(5-fluoropyrimidin-2-yl)-1,2,3,4,6,7,8,8a-octahydro-pyrrolo[1,2-a]pyrazine
CID 15886071
2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 20682337
(7RS,8aSR)-7-Hydroxymethyl-7-methyl-2-(5-fluoropyrimdin-2-yl)-1,2,3,4,6,7,8,8a-octahydro-pyrrolo[1,2-a]pyrazine
CID 20682338
[2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol
CID 21706371
[(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol
CID 67634175
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropan-1-ol
CID 172744912
[4-[[(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]methyl]oxan-4-yl]methanol
CID 50981741
((3R*,4R*)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70768224
8-[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]-1-oxa-8-azaspiro[4.5]decan-3-OL
CID 72864148

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137345524) is [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is CN(C)c1nc(N2C[C@@H]3COCC[C@]3(CO)C2)ncc1F.
What is the InChIKey of [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is ZABAGQWVLHVMNT-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-18(2)12-11(15)5-16-13(17-12)19-6-10-7-21-4-3-14(10,8-19)9-20/h5,10,20H,3-4,6-9H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 296.35 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137345524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).