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

C25H23ClFN5O — CID 11351728

IUPAC5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccc(F)cc2)n1
InChIInChI=1S/C25H23ClFN5O/c26-19-7-1-16(2-8-19)13-30-21-11-5-18(6-12-21)23-22(31-25(29)32-24(23)28)15-33-14-17-3-9-20(27)10-4-17/h1-12,30H,13-15H2,(H4,28,29,31,32)
InChIKeyYROCKNUPHGRJOW-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.43
Rot. Bonds8

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

5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine (PubChem CID 11351728) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine
PubChem CID11351728
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccc(F)cc2)n1
InChIInChI=1S/C25H23ClFN5O/c26-19-7-1-16(2-8-19)13-30-21-11-5-18(6-12-21)23-22(31-25(29)32-24(23)28)15-33-14-17-3-9-20(27)10-4-17/h1-12,30H,13-15H2,(H4,28,29,31,32)
InChIKeyYROCKNUPHGRJOW-UHFFFAOYSA-N
XLogP5.43
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.43
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-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine (CID 11351728) is 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccc(F)cc2)n1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine?
The InChIKey is YROCKNUPHGRJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c26-19-7-1-16(2-8-19)13-30-21-11-5-18(6-12-21)23-22(31-25(29)32-24(23)28)15-33-14-17-3-9-20(27)10-4-17/h1-12,30H,13-15H2,(H4,28,29,31,32).
What are the key properties of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine?
5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine has a molecular weight of 463.94 g/mol, XLogP of 5.43, 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-[(4-fluorophenyl)methoxymethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11351728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).