N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine

C18H19F3N4S — CID 122190192

IUPACN',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1ncnc2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIInChI=1S/C18H19F3N4S/c1-25(2)9-3-8-22-17-16-14(23-11-24-17)10-15(26-16)12-4-6-13(7-5-12)18(19,20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,23,24)
InChIKeySWLPEWFKWLJVDC-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.74
Rot. Bonds6

About N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine (PubChem CID 122190192) has the molecular formula C18H19F3N4S and a molecular weight of 380.44 g/mol. Its IUPAC name is N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine
PubChem CID122190192
Molecular FormulaC18H19F3N4S
Molecular Weight380.44 g/mol
Exact Mass380.13
IUPAC NameN',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1ncnc2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIInChI=1S/C18H19F3N4S/c1-25(2)9-3-8-22-17-16-14(23-11-24-17)10-15(26-16)12-4-6-13(7-5-12)18(19,20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,23,24)
InChIKeySWLPEWFKWLJVDC-UHFFFAOYSA-N
XLogP4.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine (CID 122190192) is N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine is CN(C)CCCNc1ncnc2cc(-c3ccc(C(F)(F)F)cc3)sc12.
What is the InChIKey of N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
The InChIKey is SWLPEWFKWLJVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4S/c1-25(2)9-3-8-22-17-16-14(23-11-24-17)10-15(26-16)12-4-6-13(7-5-12)18(19,20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine has a molecular weight of 380.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 122190192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).