4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine

C18H17F2N5O — CID 42292596

IUPAC4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2cccnc2Oc2ccc(C)c(F)c2F)nc(N)n1
InChIInChI=1S/C18H17F2N5O/c1-10-5-6-13(16(20)15(10)19)26-17-12(4-3-7-22-17)9-23-14-8-11(2)24-18(21)25-14/h3-8H,9H2,1-2H3,(H3,21,23,24,25)
InChIKeyFEMHHCRMMYJFOT-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.75
Rot. Bonds5

About 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine

4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 42292596) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID42292596
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2cccnc2Oc2ccc(C)c(F)c2F)nc(N)n1
InChIInChI=1S/C18H17F2N5O/c1-10-5-6-13(16(20)15(10)19)26-17-12(4-3-7-22-17)9-23-14-8-11(2)24-18(21)25-14/h3-8H,9H2,1-2H3,(H3,21,23,24,25)
InChIKeyFEMHHCRMMYJFOT-UHFFFAOYSA-N
XLogP3.75
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine (CID 42292596) is 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NCc2cccnc2Oc2ccc(C)c(F)c2F)nc(N)n1.
What is the InChIKey of 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is FEMHHCRMMYJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c1-10-5-6-13(16(20)15(10)19)26-17-12(4-3-7-22-17)9-23-14-8-11(2)24-18(21)25-14/h3-8H,9H2,1-2H3,(H3,21,23,24,25).
What are the key properties of 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine?
4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 357.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 42292596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).