2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine

C25H21F2N7O — CID 139976572

IUPAC2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2ccccc2F)nc(NN=Cc2ccccc2F)n1
InChIInChI=1S/C25H21F2N7O/c1-35-22-13-7-6-12-21(22)30-23-14-24(33-28-15-17-8-2-4-10-19(17)26)32-25(31-23)34-29-16-18-9-3-5-11-20(18)27/h2-16H,1H3,(H3,30,31,32,33,34)
InChIKeyJFUAZBHGEZHLKJ-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.40
Rot. Bonds9

About 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine

2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine (PubChem CID 139976572) has the molecular formula C25H21F2N7O and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
PubChem CID139976572
Molecular FormulaC25H21F2N7O
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2ccccc2F)nc(NN=Cc2ccccc2F)n1
InChIInChI=1S/C25H21F2N7O/c1-35-22-13-7-6-12-21(22)30-23-14-24(33-28-15-17-8-2-4-10-19(17)26)32-25(31-23)34-29-16-18-9-3-5-11-20(18)27/h2-16H,1H3,(H3,30,31,32,33,34)
InChIKeyJFUAZBHGEZHLKJ-UHFFFAOYSA-N
XLogP5.40
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine (CID 139976572) is 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine is COc1ccccc1Nc1cc(NN=Cc2ccccc2F)nc(NN=Cc2ccccc2F)n1.
What is the InChIKey of 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is JFUAZBHGEZHLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O/c1-35-22-13-7-6-12-21(22)30-23-14-24(33-28-15-17-8-2-4-10-19(17)26)32-25(31-23)34-29-16-18-9-3-5-11-20(18)27/h2-16H,1H3,(H3,30,31,32,33,34).
What are the key properties of 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine?
2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 473.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).