2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

C20H15F2N5O3 — CID 157316497

IUPAC2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C20H15F2N5O3/c1-11-23-8-12-9-26(10-18(12)24-11)20(28)7-17-19(27(29)30)5-4-16(25-17)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10H2,1H3
InChIKeyYURJIUMGUZMFHP-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.12
Rot. Bonds4

About 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 157316497) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID157316497
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C20H15F2N5O3/c1-11-23-8-12-9-26(10-18(12)24-11)20(28)7-17-19(27(29)30)5-4-16(25-17)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10H2,1H3
InChIKeyYURJIUMGUZMFHP-UHFFFAOYSA-N
XLogP3.12
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 157316497) is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is YURJIUMGUZMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-11-23-8-12-9-26(10-18(12)24-11)20(28)7-17-19(27(29)30)5-4-16(25-17)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10H2,1H3.
What are the key properties of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 411.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 157316497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).