2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine

C16H13ClN4O — CID 70693647

IUPAC2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc(Oc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-11-2-1-3-14(10-11)22-13-6-4-12(5-7-13)20-16-19-9-8-15(18)21-16/h1-10H,(H3,18,19,20,21)
InChIKeyGXLQUCURFBINPN-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.25
Rot. Bonds4

About 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine

2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 70693647) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID70693647
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc(Oc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-11-2-1-3-14(10-11)22-13-6-4-12(5-7-13)20-16-19-9-8-15(18)21-16/h1-10H,(H3,18,19,20,21)
InChIKeyGXLQUCURFBINPN-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

Analyze 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine (CID 70693647) is 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine is Nc1ccnc(Nc2ccc(Oc3cccc(Cl)c3)cc2)n1.
What is the InChIKey of 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is GXLQUCURFBINPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-11-2-1-3-14(10-11)22-13-6-4-12(5-7-13)20-16-19-9-8-15(18)21-16/h1-10H,(H3,18,19,20,21).
What are the key properties of 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine?
2-N-[4-(3-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 2-N-[4-(3-chlorophenoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70693647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).