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

C20H16F2N4O2 — CID 122520349

IUPAC2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CNc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C20H16F2N4O2/c1-28-12-7-5-11(6-8-12)9-23-18-17-15(10-24-20(17)27)25-19(26-18)16-13(21)3-2-4-14(16)22/h2-8H,9-10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyGBZYEFQSBBBEOZ-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.29
Rot. Bonds5

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

2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 122520349) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID122520349
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CNc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C20H16F2N4O2/c1-28-12-7-5-11(6-8-12)9-23-18-17-15(10-24-20(17)27)25-19(26-18)16-13(21)3-2-4-14(16)22/h2-8H,9-10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyGBZYEFQSBBBEOZ-UHFFFAOYSA-N
XLogP3.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 122520349) is 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CNc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is GBZYEFQSBBBEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-28-12-7-5-11(6-8-12)9-23-18-17-15(10-24-20(17)27)25-19(26-18)16-13(21)3-2-4-14(16)22/h2-8H,9-10H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 382.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 122520349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).