4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine

C17H15ClN4O — CID 44532050

IUPAC4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)nc(N)n1
InChIInChI=1S/C17H15ClN4O/c1-11-10-16(22-17(19)20-11)21-13-4-8-15(9-5-13)23-14-6-2-12(18)3-7-14/h2-10H,1H3,(H3,19,20,21,22)
InChIKeyQLVCMMZLHLCAQD-UHFFFAOYSA-N
MW326.79 g/mol
LogP4.56
Rot. Bonds4

About 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine

4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 44532050) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID44532050
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)nc(N)n1
InChIInChI=1S/C17H15ClN4O/c1-11-10-16(22-17(19)20-11)21-13-4-8-15(9-5-13)23-14-6-2-12(18)3-7-14/h2-10H,1H3,(H3,19,20,21,22)
InChIKeyQLVCMMZLHLCAQD-UHFFFAOYSA-N
XLogP4.56
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine (CID 44532050) is 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)nc(N)n1.
What is the InChIKey of 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is QLVCMMZLHLCAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-11-10-16(22-17(19)20-11)21-13-4-8-15(9-5-13)23-14-6-2-12(18)3-7-14/h2-10H,1H3,(H3,19,20,21,22).
What are the key properties of 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 326.79 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 44532050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).