4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine

C15H15N5S — CID 46830767

IUPAC4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1
InChIInChI=1S/C15H15N5S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,16H2,1-2H3,(H,17,19,20)
InChIKeyDGGKOQYFPRMYAH-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.54
Rot. Bonds3

About 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine

4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 46830767) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine
PubChem CID46830767
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1
InChIInChI=1S/C15H15N5S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,16H2,1-2H3,(H,17,19,20)
InChIKeyDGGKOQYFPRMYAH-UHFFFAOYSA-N
XLogP3.54
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine (CID 46830767) is 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine is Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1.
What is the InChIKey of 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The InChIKey is DGGKOQYFPRMYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,16H2,1-2H3,(H,17,19,20).
What are the key properties of 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine?
4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 297.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 46830767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).