5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine

C30H25FN4O2 — CID 66758850

IUPAC5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncc(F)c(Nc2cc(-c3ccccc3)ccc2OC)n1
InChIInChI=1S/C30H25FN4O2/c1-36-27-15-13-22(20-9-5-3-6-10-20)17-25(27)33-29-24(31)19-32-30(35-29)34-26-18-23(14-16-28(26)37-2)21-11-7-4-8-12-21/h3-19H,1-2H3,(H2,32,33,34,35)
InChIKeyIXDSJWSUBIIELL-UHFFFAOYSA-N
MW492.55 g/mol
LogP7.45
Rot. Bonds8

About 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine

5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine (PubChem CID 66758850) has the molecular formula C30H25FN4O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine
PubChem CID66758850
Molecular FormulaC30H25FN4O2
Molecular Weight492.55 g/mol
Exact Mass492.20
IUPAC Name5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncc(F)c(Nc2cc(-c3ccccc3)ccc2OC)n1
InChIInChI=1S/C30H25FN4O2/c1-36-27-15-13-22(20-9-5-3-6-10-20)17-25(27)33-29-24(31)19-32-30(35-29)34-26-18-23(14-16-28(26)37-2)21-11-7-4-8-12-21/h3-19H,1-2H3,(H2,32,33,34,35)
InChIKeyIXDSJWSUBIIELL-UHFFFAOYSA-N
XLogP7.45
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine (CID 66758850) is 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine is COc1ccc(-c2ccccc2)cc1Nc1ncc(F)c(Nc2cc(-c3ccccc3)ccc2OC)n1.
What is the InChIKey of 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine?
The InChIKey is IXDSJWSUBIIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O2/c1-36-27-15-13-22(20-9-5-3-6-10-20)17-25(27)33-29-24(31)19-32-30(35-29)34-26-18-23(14-16-28(26)37-2)21-11-7-4-8-12-21/h3-19H,1-2H3,(H2,32,33,34,35).
What are the key properties of 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine?
5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine has a molecular weight of 492.55 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66758850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).