6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one

C19H22Cl2N4O2 — CID 155165156

IUPAC6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2C[C@H]3COC[C@@]3(CN)C2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C19H22Cl2N4O2/c1-11-17(24-6-13-7-27-10-19(13,8-22)9-24)23-12(2)25(18(11)26)15-5-3-4-14(20)16(15)21/h3-5,13H,6-10,22H2,1-2H3/t13-,19+/m0/s1
InChIKeyXGLLUQZUPXOKHO-ORAYPTAESA-N
MW409.32 g/mol
LogP2.57
Rot. Bonds3

About 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one

6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (PubChem CID 155165156) has the molecular formula C19H22Cl2N4O2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
PubChem CID155165156
Molecular FormulaC19H22Cl2N4O2
Molecular Weight409.32 g/mol
Exact Mass408.11
IUPAC Name6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2C[C@H]3COC[C@@]3(CN)C2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C19H22Cl2N4O2/c1-11-17(24-6-13-7-27-10-19(13,8-22)9-24)23-12(2)25(18(11)26)15-5-3-4-14(20)16(15)21/h3-5,13H,6-10,22H2,1-2H3/t13-,19+/m0/s1
InChIKeyXGLLUQZUPXOKHO-ORAYPTAESA-N
XLogP2.57
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (CID 155165156) is 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is Cc1c(N2C[C@H]3COC[C@@]3(CN)C2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The InChIKey is XGLLUQZUPXOKHO-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22Cl2N4O2/c1-11-17(24-6-13-7-27-10-19(13,8-22)9-24)23-12(2)25(18(11)26)15-5-3-4-14(20)16(15)21/h3-5,13H,6-10,22H2,1-2H3/t13-,19+/m0/s1.
What are the key properties of 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one has a molecular weight of 409.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 155165156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).