2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C18H19Cl2N3O — CID 56760210

IUPAC2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C18H19Cl2N3O/c1-11(2)5-17-21-8-13-9-23(10-16(13)22-17)18(24)7-12-3-4-14(19)15(20)6-12/h3-4,6,8,11H,5,7,9-10H2,1-2H3
InChIKeyWCXTZUDNAISXFF-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.07
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 56760210) has the molecular formula C18H19Cl2N3O and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID56760210
Molecular FormulaC18H19Cl2N3O
Molecular Weight364.28 g/mol
Exact Mass363.09
IUPAC Name2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C18H19Cl2N3O/c1-11(2)5-17-21-8-13-9-23(10-16(13)22-17)18(24)7-12-3-4-14(19)15(20)6-12/h3-4,6,8,11H,5,7,9-10H2,1-2H3
InChIKeyWCXTZUDNAISXFF-UHFFFAOYSA-N
XLogP4.07
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 56760210) is 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(C)Cc1ncc2c(n1)CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is WCXTZUDNAISXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O/c1-11(2)5-17-21-8-13-9-23(10-16(13)22-17)18(24)7-12-3-4-14(19)15(20)6-12/h3-4,6,8,11H,5,7,9-10H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 364.28 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 56760210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).