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

C21H18FN5O3 — CID 161014679

IUPAC1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone
SMILESCCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C21H18FN5O3/c1-2-20-23-10-14-11-26(12-18(14)25-20)21(28)9-17-19(27(29)30)8-7-16(24-17)13-3-5-15(22)6-4-13/h3-8,10H,2,9,11-12H2,1H3
InChIKeyXHOICQZTYIBEIR-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.23
Rot. Bonds5

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

1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone (PubChem CID 161014679) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone
PubChem CID161014679
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone
SMILESCCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C21H18FN5O3/c1-2-20-23-10-14-11-26(12-18(14)25-20)21(28)9-17-19(27(29)30)8-7-16(24-17)13-3-5-15(22)6-4-13/h3-8,10H,2,9,11-12H2,1H3
InChIKeyXHOICQZTYIBEIR-UHFFFAOYSA-N
XLogP3.23
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.23
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 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
The IUPAC name of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone (CID 161014679) is 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
The canonical SMILES for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone is CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
The InChIKey is XHOICQZTYIBEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-2-20-23-10-14-11-26(12-18(14)25-20)21(28)9-17-19(27(29)30)8-7-16(24-17)13-3-5-15(22)6-4-13/h3-8,10H,2,9,11-12H2,1H3.
What are the key properties of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone has a molecular weight of 407.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone is sourced from PubChem (CID 161014679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).