2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine

C25H24FN9O — CID 139976114

IUPAC2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NN=C(C)c3ccncc3)cc(NN=C(C)c3ccncc3)n2)c(F)c1
InChIInChI=1S/C25H24FN9O/c1-16(18-6-10-27-11-7-18)32-34-23-15-24(35-33-17(2)19-8-12-28-13-9-19)31-25(30-23)29-22-5-4-20(36-3)14-21(22)26/h4-15H,1-3H3,(H3,29,30,31,34,35)
InChIKeyZDGMUXSIHWPQGG-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.83
Rot. Bonds9

About 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine

2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (PubChem CID 139976114) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
PubChem CID139976114
Molecular FormulaC25H24FN9O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NN=C(C)c3ccncc3)cc(NN=C(C)c3ccncc3)n2)c(F)c1
InChIInChI=1S/C25H24FN9O/c1-16(18-6-10-27-11-7-18)32-34-23-15-24(35-33-17(2)19-8-12-28-13-9-19)31-25(30-23)29-22-5-4-20(36-3)14-21(22)26/h4-15H,1-3H3,(H3,29,30,31,34,35)
InChIKeyZDGMUXSIHWPQGG-UHFFFAOYSA-N
XLogP4.83
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (CID 139976114) is 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine is COc1ccc(Nc2nc(NN=C(C)c3ccncc3)cc(NN=C(C)c3ccncc3)n2)c(F)c1.
What is the InChIKey of 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The InChIKey is ZDGMUXSIHWPQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9O/c1-16(18-6-10-27-11-7-18)32-34-23-15-24(35-33-17(2)19-8-12-28-13-9-19)31-25(30-23)29-22-5-4-20(36-3)14-21(22)26/h4-15H,1-3H3,(H3,29,30,31,34,35).
What are the key properties of 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine has a molecular weight of 485.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).