1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one

C16H24N4O2 — CID 131683667

IUPAC1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN(C)[C@@H]1COC[C@H]2CN(C(=O)CCc3cncnc3)C[C@H]21
InChIInChI=1S/C16H24N4O2/c1-19(2)15-10-22-9-13-7-20(8-14(13)15)16(21)4-3-12-5-17-11-18-6-12/h5-6,11,13-15H,3-4,7-10H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyAXJZJJGKJKEWRO-RBSFLKMASA-N
MW304.39 g/mol
LogP0.44
Rot. Bonds4

About 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one

1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131683667) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131683667
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN(C)[C@@H]1COC[C@H]2CN(C(=O)CCc3cncnc3)C[C@H]21
InChIInChI=1S/C16H24N4O2/c1-19(2)15-10-22-9-13-7-20(8-14(13)15)16(21)4-3-12-5-17-11-18-6-12/h5-6,11,13-15H,3-4,7-10H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyAXJZJJGKJKEWRO-RBSFLKMASA-N
XLogP0.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one with MolForge

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Related Compounds

5-methyl-2-(3-pyrimidin-5-ylpropanoyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131682883
1-[7-(2-methylpropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683938
3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid
CID 167921042
1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyrimidin-5-ylpropan-1-one
CID 131683664
1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131682921
3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131688667
3-pyrimidin-5-ylpropanamide
CID 91363418
3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 157015779
(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131683146
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
CID 129499985
1-(3-amino-4-cyclopropylpyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156603109
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131681689

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131683667) is 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one is CN(C)[C@@H]1COC[C@H]2CN(C(=O)CCc3cncnc3)C[C@H]21.
What is the InChIKey of 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is AXJZJJGKJKEWRO-RBSFLKMASA-N. The full InChI is InChI=1S/C16H24N4O2/c1-19(2)15-10-22-9-13-7-20(8-14(13)15)16(21)4-3-12-5-17-11-18-6-12/h5-6,11,13-15H,3-4,7-10H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 304.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131683667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).