5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine

C26H25ClFN5O — CID 11248581

IUPAC5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine
SMILESCc1cccc(COCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C26H25ClFN5O/c1-16-3-2-4-19(24(16)28)14-34-15-22-23(25(29)33-26(30)32-22)18-7-11-21(12-8-18)31-13-17-5-9-20(27)10-6-17/h2-12,31H,13-15H2,1H3,(H4,29,30,32,33)
InChIKeyLCIAEWRMBPQBHF-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.74
Rot. Bonds8

About 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine

5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine (PubChem CID 11248581) has the molecular formula C26H25ClFN5O and a molecular weight of 477.97 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine
PubChem CID11248581
Molecular FormulaC26H25ClFN5O
Molecular Weight477.97 g/mol
Exact Mass477.17
IUPAC Name5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine
SMILESCc1cccc(COCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C26H25ClFN5O/c1-16-3-2-4-19(24(16)28)14-34-15-22-23(25(29)33-26(30)32-22)18-7-11-21(12-8-18)31-13-17-5-9-20(27)10-6-17/h2-12,31H,13-15H2,1H3,(H4,29,30,32,33)
InChIKeyLCIAEWRMBPQBHF-UHFFFAOYSA-N
XLogP5.74
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine (CID 11248581) is 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine is Cc1cccc(COCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(Cl)cc3)cc2)c1F.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine?
The InChIKey is LCIAEWRMBPQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O/c1-16-3-2-4-19(24(16)28)14-34-15-22-23(25(29)33-26(30)32-22)18-7-11-21(12-8-18)31-13-17-5-9-20(27)10-6-17/h2-12,31H,13-15H2,1H3,(H4,29,30,32,33).
What are the key properties of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine?
5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine has a molecular weight of 477.97 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(2-fluoro-3-methylphenyl)methoxymethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11248581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).