N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine

C21H13F6N3S — CID 122190189

IUPACN-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCNc1nc(-c2ccc(C(F)(F)F)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C21H13F6N3S/c1-28-19-29-15-10-16(11-2-6-13(7-3-11)20(22,23)24)31-18(15)17(30-19)12-4-8-14(9-5-12)21(25,26)27/h2-10H,1H3,(H,28,29,30)
InChIKeyJJHBCGMJUJOWRD-UHFFFAOYSA-N
MW453.41 g/mol
LogP7.10
Rot. Bonds3

About N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine

N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 122190189) has the molecular formula C21H13F6N3S and a molecular weight of 453.41 g/mol. Its IUPAC name is N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID122190189
Molecular FormulaC21H13F6N3S
Molecular Weight453.41 g/mol
Exact Mass453.07
IUPAC NameN-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCNc1nc(-c2ccc(C(F)(F)F)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C21H13F6N3S/c1-28-19-29-15-10-16(11-2-6-13(7-3-11)20(22,23)24)31-18(15)17(30-19)12-4-8-14(9-5-12)21(25,26)27/h2-10H,1H3,(H,28,29,30)
InChIKeyJJHBCGMJUJOWRD-UHFFFAOYSA-N
XLogP7.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine (CID 122190189) is N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine is CNc1nc(-c2ccc(C(F)(F)F)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1.
What is the InChIKey of N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is JJHBCGMJUJOWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3S/c1-28-19-29-15-10-16(11-2-6-13(7-3-11)20(22,23)24)31-18(15)17(30-19)12-4-8-14(9-5-12)21(25,26)27/h2-10H,1H3,(H,28,29,30).
What are the key properties of N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 453.41 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4,6-bis[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 122190189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).