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

C16H13ClN4O — CID 70687389

IUPAC4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)20-15-9-10-19-16(18)21-15/h1-10H,(H3,18,19,20,21)
InChIKeyQXBHEAFYUAPEIF-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.25
Rot. Bonds4

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

4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 70687389) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID70687389
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)20-15-9-10-19-16(18)21-15/h1-10H,(H3,18,19,20,21)
InChIKeyQXBHEAFYUAPEIF-UHFFFAOYSA-N
XLogP4.25
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.25
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]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine (CID 70687389) is 4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine is Nc1nccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QXBHEAFYUAPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)20-15-9-10-19-16(18)21-15/h1-10H,(H3,18,19,20,21).
What are the key properties of 4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine?
4-N-[4-(4-chlorophenoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 312.76 g/mol, XLogP of 4.25, 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]pyrimidine-2,4-diamine is sourced from PubChem (CID 70687389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).