6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one

C19H22Cl2N4O2 — CID 155165226

IUPAC6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2C[C@H]3COCC[C@@]3(CN)C2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H22Cl2N4O2/c1-12-23-16(24-8-13-9-27-6-5-19(13,10-22)11-24)7-17(26)25(12)15-4-2-3-14(20)18(15)21/h2-4,7,13H,5-6,8-11,22H2,1H3/t13-,19+/m0/s1
InChIKeyOSEWSGMRZYZPJZ-ORAYPTAESA-N
MW409.32 g/mol
LogP2.65
Rot. Bonds3

About 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one

6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one (PubChem CID 155165226) has the molecular formula C19H22Cl2N4O2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
PubChem CID155165226
Molecular FormulaC19H22Cl2N4O2
Molecular Weight409.32 g/mol
Exact Mass408.11
IUPAC Name6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2C[C@H]3COCC[C@@]3(CN)C2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H22Cl2N4O2/c1-12-23-16(24-8-13-9-27-6-5-19(13,10-22)11-24)7-17(26)25(12)15-4-2-3-14(20)18(15)21/h2-4,7,13H,5-6,8-11,22H2,1H3/t13-,19+/m0/s1
InChIKeyOSEWSGMRZYZPJZ-ORAYPTAESA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one (CID 155165226) is 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one is Cc1nc(N2C[C@H]3COCC[C@@]3(CN)C2)cc(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The InChIKey is OSEWSGMRZYZPJZ-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22Cl2N4O2/c1-12-23-16(24-8-13-9-27-6-5-19(13,10-22)11-24)7-17(26)25(12)15-4-2-3-14(20)18(15)21/h2-4,7,13H,5-6,8-11,22H2,1H3/t13-,19+/m0/s1.
What are the key properties of 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one has a molecular weight of 409.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 155165226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).