5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride

C20H24ClFN4O2 — CID 171706846

IUPAC5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride
SMILESCc1nc(C)c(CC(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2cccc(F)c2)c(=O)[nH]1.Cl
InChIInChI=1S/C20H23FN4O2.ClH/c1-11-16(20(27)24-12(2)23-11)7-18(26)25-10-14-8-22-9-17(14)19(25)13-4-3-5-15(21)6-13;/h3-6,14,17,19,22H,7-10H2,1-2H3,(H,23,24,27);1H/t14-,17-,19-;/m0./s1
InChIKeyXUTWKLKVLDIWSY-BPAHDCPGSA-N
MW406.89 g/mol
LogP1.91
Rot. Bonds3

About 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride

5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 171706846) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride
PubChem CID171706846
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride
SMILESCc1nc(C)c(CC(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2cccc(F)c2)c(=O)[nH]1.Cl
InChIInChI=1S/C20H23FN4O2.ClH/c1-11-16(20(27)24-12(2)23-11)7-18(26)25-10-14-8-22-9-17(14)19(25)13-4-3-5-15(21)6-13;/h3-6,14,17,19,22H,7-10H2,1-2H3,(H,23,24,27);1H/t14-,17-,19-;/m0./s1
InChIKeyXUTWKLKVLDIWSY-BPAHDCPGSA-N
XLogP1.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 171325777
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171710345
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 171709534
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 171711097
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171712001
5-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrimidine-2,4-dione;hydrochloride
CID 171707607
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclohexyl)methanone;hydrochloride
CID 171711299
3-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridazin-6-one;hydrochloride
CID 171711993
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride
CID 171707977
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
CID 171709725
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone;dihydrochloride
CID 171325652

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride (CID 171706846) is 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride is Cc1nc(C)c(CC(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2cccc(F)c2)c(=O)[nH]1.Cl.
What is the InChIKey of 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is XUTWKLKVLDIWSY-BPAHDCPGSA-N. The full InChI is InChI=1S/C20H23FN4O2.ClH/c1-11-16(20(27)24-12(2)23-11)7-18(26)25-10-14-8-22-9-17(14)19(25)13-4-3-5-15(21)6-13;/h3-6,14,17,19,22H,7-10H2,1-2H3,(H,23,24,27);1H/t14-,17-,19-;/m0./s1.
What are the key properties of 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride?
5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 171706846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).