2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one

C19H22ClN3O — CID 56741223

IUPAC2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)C(c1ccc(Cl)cc1)C(C)C)C2
InChIInChI=1S/C19H22ClN3O/c1-4-17-21-9-14-10-23(11-16(14)22-17)19(24)18(12(2)3)13-5-7-15(20)8-6-13/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyWRSDLMANTYSHLQ-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.97
Rot. Bonds4

About 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one

2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one (PubChem CID 56741223) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one
PubChem CID56741223
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)C(c1ccc(Cl)cc1)C(C)C)C2
InChIInChI=1S/C19H22ClN3O/c1-4-17-21-9-14-10-23(11-16(14)22-17)19(24)18(12(2)3)13-5-7-15(20)8-6-13/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyWRSDLMANTYSHLQ-UHFFFAOYSA-N
XLogP3.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one (CID 56741223) is 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one is CCc1ncc2c(n1)CN(C(=O)C(c1ccc(Cl)cc1)C(C)C)C2.
What is the InChIKey of 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one?
The InChIKey is WRSDLMANTYSHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-4-17-21-9-14-10-23(11-16(14)22-17)19(24)18(12(2)3)13-5-7-15(20)8-6-13/h5-9,12,18H,4,10-11H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one?
2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one has a molecular weight of 343.86 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one is sourced from PubChem (CID 56741223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).