3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C15H14N4S — CID 69466470

IUPAC3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1nc(Nc2cccc(N)c2)ncc1-c1ccsc1
InChIInChI=1S/C15H14N4S/c1-10-14(11-5-6-20-9-11)8-17-15(18-10)19-13-4-2-3-12(16)7-13/h2-9H,16H2,1H3,(H,17,18,19)
InChIKeyUDTHOAVUKDQIQF-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.84
Rot. Bonds3

About 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine

3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 69466470) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID69466470
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1nc(Nc2cccc(N)c2)ncc1-c1ccsc1
InChIInChI=1S/C15H14N4S/c1-10-14(11-5-6-20-9-11)8-17-15(18-10)19-13-4-2-3-12(16)7-13/h2-9H,16H2,1H3,(H,17,18,19)
InChIKeyUDTHOAVUKDQIQF-UHFFFAOYSA-N
XLogP3.84
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 69466470) is 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine is Cc1nc(Nc2cccc(N)c2)ncc1-c1ccsc1.
What is the InChIKey of 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is UDTHOAVUKDQIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-10-14(11-5-6-20-9-11)8-17-15(18-10)19-13-4-2-3-12(16)7-13/h2-9H,16H2,1H3,(H,17,18,19).
What are the key properties of 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 282.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 69466470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).