2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C21H18F2N4O3 — CID 118347885

IUPAC2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOCCOc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H18F2N4O3/c1-29-9-10-30-13-7-5-12(6-8-13)25-20-18-16(11-24-21(18)28)26-19(27-20)17-14(22)3-2-4-15(17)23/h2-8H,9-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyAGFGHOKCSSXFFX-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.43
Rot. Bonds7

About 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347885) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347885
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOCCOc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H18F2N4O3/c1-29-9-10-30-13-7-5-12(6-8-13)25-20-18-16(11-24-21(18)28)26-19(27-20)17-14(22)3-2-4-15(17)23/h2-8H,9-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyAGFGHOKCSSXFFX-UHFFFAOYSA-N
XLogP3.43
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118347885) is 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is COCCOc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is AGFGHOKCSSXFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-29-9-10-30-13-7-5-12(6-8-13)25-20-18-16(11-24-21(18)28)26-19(27-20)17-14(22)3-2-4-15(17)23/h2-8H,9-11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 412.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).