2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde

C28H24F4N8O — CID 159049927

IUPAC2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde
SMILESFc1cc2nc(-c3cncnc3)n(C3CC3)c2cc1F.Nc1cc(F)c(F)cc1NC1CC1.O=Cc1cncnc1
InChIInChI=1S/C14H10F2N4.C9H10F2N2.C5H4N2O/c15-10-3-12-13(4-11(10)16)20(9-1-2-9)14(19-12)8-5-17-7-18-6-8;10-6-3-8(12)9(4-7(6)11)13-5-1-2-5;8-3-5-1-6-4-7-2-5/h3-7,9H,1-2H2;3-5,13H,1-2,12H2;1-4H
InChIKeyJXDFEQHOFXBUDI-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.52
Rot. Bonds5

About 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde

2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde (PubChem CID 159049927) has the molecular formula C28H24F4N8O and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde
PubChem CID159049927
Molecular FormulaC28H24F4N8O
Molecular Weight564.55 g/mol
Exact Mass564.20
IUPAC Name2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde
SMILESFc1cc2nc(-c3cncnc3)n(C3CC3)c2cc1F.Nc1cc(F)c(F)cc1NC1CC1.O=Cc1cncnc1
InChIInChI=1S/C14H10F2N4.C9H10F2N2.C5H4N2O/c15-10-3-12-13(4-11(10)16)20(9-1-2-9)14(19-12)8-5-17-7-18-6-8;10-6-3-8(12)9(4-7(6)11)13-5-1-2-5;8-3-5-1-6-4-7-2-5/h3-7,9H,1-2H2;3-5,13H,1-2,12H2;1-4H
InChIKeyJXDFEQHOFXBUDI-UHFFFAOYSA-N
XLogP5.52
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde?
The IUPAC name of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde (CID 159049927) is 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde is Fc1cc2nc(-c3cncnc3)n(C3CC3)c2cc1F.Nc1cc(F)c(F)cc1NC1CC1.O=Cc1cncnc1.
What is the InChIKey of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde?
The InChIKey is JXDFEQHOFXBUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4.C9H10F2N2.C5H4N2O/c15-10-3-12-13(4-11(10)16)20(9-1-2-9)14(19-12)8-5-17-7-18-6-8;10-6-3-8(12)9(4-7(6)11)13-5-1-2-5;8-3-5-1-6-4-7-2-5/h3-7,9H,1-2H2;3-5,13H,1-2,12H2;1-4H.
What are the key properties of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde?
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde has a molecular weight of 564.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-5,6-difluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine-5-carbaldehyde is sourced from PubChem (CID 159049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).