(4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C26H33N5O — CID 68578648

IUPAC(4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4ccccc4)CCNCC3)CC2C1
InChIInChI=1S/C26H33N5O/c1-19-24(20(2)29-18-28-19)25(32)31-16-21-14-30(15-22(21)17-31)13-10-26(8-11-27-12-9-26)23-6-4-3-5-7-23/h3-7,14,18,22,27H,8-13,15-17H2,1-2H3
InChIKeyIFPBBKGPBMHEKI-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.08
Rot. Bonds5

About (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 68578648) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
PubChem CID68578648
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4ccccc4)CCNCC3)CC2C1
InChIInChI=1S/C26H33N5O/c1-19-24(20(2)29-18-28-19)25(32)31-16-21-14-30(15-22(21)17-31)13-10-26(8-11-27-12-9-26)23-6-4-3-5-7-23/h3-7,14,18,22,27H,8-13,15-17H2,1-2H3
InChIKeyIFPBBKGPBMHEKI-UHFFFAOYSA-N
XLogP3.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 68578648) is (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4ccccc4)CCNCC3)CC2C1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The InChIKey is IFPBBKGPBMHEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-19-24(20(2)29-18-28-19)25(32)31-16-21-14-30(15-22(21)17-31)13-10-26(8-11-27-12-9-26)23-6-4-3-5-7-23/h3-7,14,18,22,27H,8-13,15-17H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 431.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[5-[2-(4-phenylpiperidin-4-yl)ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 68578648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).