(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C24H32N4O3S — CID 71220892

IUPAC(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nc(S(C)(=O)=O)nc(C)c1C(=O)N1CC2CN(CCC(C)c3ccccc3)CC2C1
InChIInChI=1S/C24H32N4O3S/c1-16(19-8-6-5-7-9-19)10-11-27-12-20-14-28(15-21(20)13-27)23(29)22-17(2)25-24(26-18(22)3)32(4,30)31/h5-9,16,20-21H,10-15H2,1-4H3
InChIKeyFXOURYIXYPOTPH-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.69
Rot. Bonds6

About (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 71220892) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID71220892
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nc(S(C)(=O)=O)nc(C)c1C(=O)N1CC2CN(CCC(C)c3ccccc3)CC2C1
InChIInChI=1S/C24H32N4O3S/c1-16(19-8-6-5-7-9-19)10-11-27-12-20-14-28(15-21(20)13-27)23(29)22-17(2)25-24(26-18(22)3)32(4,30)31/h5-9,16,20-21H,10-15H2,1-4H3
InChIKeyFXOURYIXYPOTPH-UHFFFAOYSA-N
XLogP2.69
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 71220892) is (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1nc(S(C)(=O)=O)nc(C)c1C(=O)N1CC2CN(CCC(C)c3ccccc3)CC2C1.
What is the InChIKey of (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is FXOURYIXYPOTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-16(19-8-6-5-7-9-19)10-11-27-12-20-14-28(15-21(20)13-27)23(29)22-17(2)25-24(26-18(22)3)32(4,30)31/h5-9,16,20-21H,10-15H2,1-4H3.
What are the key properties of (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 456.61 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 71220892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).