2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine

C18H19F3N4S — CID 146234446

IUPAC2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)(C)Nc1nc(NCc2ccccc2C(F)(F)F)c2sccc2n1
InChIInChI=1S/C18H19F3N4S/c1-17(2,3)25-16-23-13-8-9-26-14(13)15(24-16)22-10-11-6-4-5-7-12(11)18(19,20)21/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
InChIKeyFWEVRGRWSWXHPL-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.53
Rot. Bonds4

About 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 146234446) has the molecular formula C18H19F3N4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID146234446
Molecular FormulaC18H19F3N4S
Molecular Weight380.44 g/mol
Exact Mass380.13
IUPAC Name2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)(C)Nc1nc(NCc2ccccc2C(F)(F)F)c2sccc2n1
InChIInChI=1S/C18H19F3N4S/c1-17(2,3)25-16-23-13-8-9-26-14(13)15(24-16)22-10-11-6-4-5-7-12(11)18(19,20)21/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
InChIKeyFWEVRGRWSWXHPL-UHFFFAOYSA-N
XLogP5.53
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 146234446) is 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is CC(C)(C)Nc1nc(NCc2ccccc2C(F)(F)F)c2sccc2n1.
What is the InChIKey of 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is FWEVRGRWSWXHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4S/c1-17(2,3)25-16-23-13-8-9-26-14(13)15(24-16)22-10-11-6-4-5-7-12(11)18(19,20)21/h4-9H,10H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 380.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 146234446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).