2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid

C19H30N4O5S — CID 172910225

IUPAC2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CSc3nc(C)cc(=O)[nH]3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C18H28N4O3S.CH2O2/c1-11-5-16(23)20-18(19-11)26-10-17(24)22-8-12-6-14(21(2)3)15(25-4)7-13(12)9-22;2-1-3/h5,12-15H,6-10H2,1-4H3,(H,19,20,23);1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1
InChIKeyYUJVJBOAFGEMDG-XKKAXVAMSA-N
MW426.54 g/mol
LogP0.68
Rot. Bonds5

About 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid

2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid (PubChem CID 172910225) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid
PubChem CID172910225
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CSc3nc(C)cc(=O)[nH]3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C18H28N4O3S.CH2O2/c1-11-5-16(23)20-18(19-11)26-10-17(24)22-8-12-6-14(21(2)3)15(25-4)7-13(12)9-22;2-1-3/h5,12-15H,6-10H2,1-4H3,(H,19,20,23);1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1
InChIKeyYUJVJBOAFGEMDG-XKKAXVAMSA-N
XLogP0.68
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid?
The IUPAC name of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid (CID 172910225) is 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid.
What is the SMILES notation for 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid?
The canonical SMILES for 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid is CO[C@@H]1C[C@H]2CN(C(=O)CSc3nc(C)cc(=O)[nH]3)C[C@H]2C[C@H]1N(C)C.O=CO.
What is the InChIKey of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid?
The InChIKey is YUJVJBOAFGEMDG-XKKAXVAMSA-N. The full InChI is InChI=1S/C18H28N4O3S.CH2O2/c1-11-5-16(23)20-18(19-11)26-10-17(24)22-8-12-6-14(21(2)3)15(25-4)7-13(12)9-22;2-1-3/h5,12-15H,6-10H2,1-4H3,(H,19,20,23);1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1.
What are the key properties of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid?
2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid has a molecular weight of 426.54 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid is sourced from PubChem (CID 172910225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).