4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C18H20F3N5S — CID 122190190

IUPAC4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)nc2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIInChI=1S/C18H20F3N5S/c1-26(2)9-3-8-23-16-15-13(24-17(22)25-16)10-14(27-15)11-4-6-12(7-5-11)18(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H3,22,23,24,25)
InChIKeyHJLJYZKCNPRLNM-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.32
Rot. Bonds6

About 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 122190190) has the molecular formula C18H20F3N5S and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID122190190
Molecular FormulaC18H20F3N5S
Molecular Weight395.45 g/mol
Exact Mass395.14
IUPAC Name4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)nc2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIInChI=1S/C18H20F3N5S/c1-26(2)9-3-8-23-16-15-13(24-17(22)25-16)10-14(27-15)11-4-6-12(7-5-11)18(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H3,22,23,24,25)
InChIKeyHJLJYZKCNPRLNM-UHFFFAOYSA-N
XLogP4.32
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 122190190) is 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is CN(C)CCCNc1nc(N)nc2cc(-c3ccc(C(F)(F)F)cc3)sc12.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is HJLJYZKCNPRLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5S/c1-26(2)9-3-8-23-16-15-13(24-17(22)25-16)10-14(27-15)11-4-6-12(7-5-11)18(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 395.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 122190190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).