2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H13Cl2F3N4OS — CID 59519322

IUPAC2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2ccc(Cl)cc2Cl)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C21H13Cl2F3N4OS/c22-12-4-5-13(15(23)7-12)17-14-8-16(32-19(14)30-20(27)29-17)18(31)28-9-10-2-1-3-11(6-10)21(24,25)26/h1-8H,9H2,(H,28,31)(H2,27,29,30)
InChIKeyXMSGXKYJCRYANC-UHFFFAOYSA-N
MW497.33 g/mol
LogP6.20
Rot. Bonds4

About 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59519322) has the molecular formula C21H13Cl2F3N4OS and a molecular weight of 497.33 g/mol. Its IUPAC name is 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59519322
Molecular FormulaC21H13Cl2F3N4OS
Molecular Weight497.33 g/mol
Exact Mass496.01
IUPAC Name2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2ccc(Cl)cc2Cl)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C21H13Cl2F3N4OS/c22-12-4-5-13(15(23)7-12)17-14-8-16(32-19(14)30-20(27)29-17)18(31)28-9-10-2-1-3-11(6-10)21(24,25)26/h1-8H,9H2,(H,28,31)(H2,27,29,30)
InChIKeyXMSGXKYJCRYANC-UHFFFAOYSA-N
XLogP6.20
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 59519322) is 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Nc1nc(-c2ccc(Cl)cc2Cl)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)sc2n1.
What is the InChIKey of 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XMSGXKYJCRYANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4OS/c22-12-4-5-13(15(23)7-12)17-14-8-16(32-19(14)30-20(27)29-17)18(31)28-9-10-2-1-3-11(6-10)21(24,25)26/h1-8H,9H2,(H,28,31)(H2,27,29,30).
What are the key properties of 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 497.33 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59519322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).