2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine

C25H24FN9O — CID 139976557

IUPAC2-N-(3-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)cc1F
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)29-20-4-5-22(36-3)21(26)14-20/h4-15H,1-3H3,(H3,29,30,31,34,35)
InChIKeyPQPQGULDEWDVJJ-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.83
Rot. Bonds9

About 2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine

2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (PubChem CID 139976557) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
PubChem CID139976557
Molecular FormulaC25H24FN9O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name2-N-(3-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)cc1F
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)29-20-4-5-22(36-3)21(26)14-20/h4-15H,1-3H3,(H3,29,30,31,34,35)
InChIKeyPQPQGULDEWDVJJ-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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Related Compounds

4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[4-[2-(1-pyridin-4-ylethylidene)hydrazinyl]phenyl]pyrimidine-2,4,6-triamine
CID 139976309
2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976114
2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine
CID 10152064
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976821
N-(4-fluoro-3-methoxyphenyl)-4,6-dihydrazinylpyrimidin-2-amine
CID 139976084
4-N-ethyl-2-N-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80773421
N-(3-fluoro-4-methoxyphenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80894943
N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide
CID 139976970
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-[1-(4-fluorophenyl)ethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4079235
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
N-[2-(3-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine
CID 70105498

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (CID 139976557) is 2-N-(3-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-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-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)cc1F.
What is the InChIKey of 2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The InChIKey is PQPQGULDEWDVJJ-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)29-20-4-5-22(36-3)21(26)14-20/h4-15H,1-3H3,(H3,29,30,31,34,35).
What are the key properties of 2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
2-N-(3-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-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).