[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

C16H18N4O2S — CID 97369503

IUPAC[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESCc1csc([C@H]2C[C@@H]3CCN(C(=O)c4ccncn4)C[C@H]3O2)n1
InChIInChI=1S/C16H18N4O2S/c1-10-8-23-15(19-10)13-6-11-3-5-20(7-14(11)22-13)16(21)12-2-4-17-9-18-12/h2,4,8-9,11,13-14H,3,5-7H2,1H3/t11-,13+,14+/m0/s1
InChIKeyQDMMTUUKIXLLQH-IACUBPJLSA-N
MW330.41 g/mol
LogP2.23
Rot. Bonds2

About [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (PubChem CID 97369503) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
PubChem CID97369503
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESCc1csc([C@H]2C[C@@H]3CCN(C(=O)c4ccncn4)C[C@H]3O2)n1
InChIInChI=1S/C16H18N4O2S/c1-10-8-23-15(19-10)13-6-11-3-5-20(7-14(11)22-13)16(21)12-2-4-17-9-18-12/h2,4,8-9,11,13-14H,3,5-7H2,1H3/t11-,13+,14+/m0/s1
InChIKeyQDMMTUUKIXLLQH-IACUBPJLSA-N
XLogP2.23
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

[(2R,3aR,7aR)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139611
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97369733
[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97369716
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369736
[(2R,3aR,7aR)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 124830842
[(2R,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369574
[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114980
1-[(2S,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-2-ylethanone
CID 124801970
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-4-ylmethanone
CID 124782928
1-[(2S,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 124811056
1-[(2R,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 133142454
[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(thiadiazol-4-yl)methanone
CID 131683997

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (CID 97369503) is [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is Cc1csc([C@H]2C[C@@H]3CCN(C(=O)c4ccncn4)C[C@H]3O2)n1.
What is the InChIKey of [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The InChIKey is QDMMTUUKIXLLQH-IACUBPJLSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-8-23-15(19-10)13-6-11-3-5-20(7-14(11)22-13)16(21)12-2-4-17-9-18-12/h2,4,8-9,11,13-14H,3,5-7H2,1H3/t11-,13+,14+/m0/s1.
What are the key properties of [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone has a molecular weight of 330.41 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97369503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).