(2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C20H24N4O3 — CID 52917316

IUPAC(2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CC2CN(c3nccc(OC)n3)CC2C1
InChIInChI=1S/C20H24N4O3/c1-3-27-17-7-5-4-6-16(17)19(25)23-10-14-12-24(13-15(14)11-23)20-21-9-8-18(22-20)26-2/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyKNSQXGQTBLTKPU-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.09
Rot. Bonds5

About (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 52917316) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID52917316
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CC2CN(c3nccc(OC)n3)CC2C1
InChIInChI=1S/C20H24N4O3/c1-3-27-17-7-5-4-6-16(17)19(25)23-10-14-12-24(13-15(14)11-23)20-21-9-8-18(22-20)26-2/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyKNSQXGQTBLTKPU-UHFFFAOYSA-N
XLogP2.09
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Sun 8399
CID 131339
(4-Butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2094435
3-Chloro-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18327916
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
3-chloro-4-[4-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
CID 45263277
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
2-[4-(4-Ethoxybenzoyl)-1-piperazinyl]pyrimidine
CID 903926
[4-(3-Methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2111802
[2-[(2-Bromophenyl)methoxy]phenyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone
CID 2481623
3-Chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
CID 45265757
(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 46905546

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 52917316) is (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is CCOc1ccccc1C(=O)N1CC2CN(c3nccc(OC)n3)CC2C1.
What is the InChIKey of (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is KNSQXGQTBLTKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-27-17-7-5-4-6-16(17)19(25)23-10-14-12-24(13-15(14)11-23)20-21-9-8-18(22-20)26-2/h4-9,14-15H,3,10-13H2,1-2H3.
What are the key properties of (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 368.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 52917316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).