5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine

C21H16Cl3N3S — CID 110447011

IUPAC5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc(-c2csc3ncnc(Nc4c(Cl)cc(Cl)cc4Cl)c23)cc1
InChIInChI=1S/C21H16Cl3N3S/c1-11(2)12-3-5-13(6-4-12)15-9-28-21-18(15)20(25-10-26-21)27-19-16(23)7-14(22)8-17(19)24/h3-11H,1-2H3,(H,25,26,27)
InChIKeyGQKMURZZOAVDNX-UHFFFAOYSA-N
MW448.81 g/mol
LogP8.19
Rot. Bonds4

About 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine

5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 110447011) has the molecular formula C21H16Cl3N3S and a molecular weight of 448.81 g/mol. Its IUPAC name is 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID110447011
Molecular FormulaC21H16Cl3N3S
Molecular Weight448.81 g/mol
Exact Mass447.01
IUPAC Name5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc(-c2csc3ncnc(Nc4c(Cl)cc(Cl)cc4Cl)c23)cc1
InChIInChI=1S/C21H16Cl3N3S/c1-11(2)12-3-5-13(6-4-12)15-9-28-21-18(15)20(25-10-26-21)27-19-16(23)7-14(22)8-17(19)24/h3-11H,1-2H3,(H,25,26,27)
InChIKeyGQKMURZZOAVDNX-UHFFFAOYSA-N
XLogP8.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.81
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 110447011) is 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine is CC(C)c1ccc(-c2csc3ncnc(Nc4c(Cl)cc(Cl)cc4Cl)c23)cc1.
What is the InChIKey of 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is GQKMURZZOAVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3S/c1-11(2)12-3-5-13(6-4-12)15-9-28-21-18(15)20(25-10-26-21)27-19-16(23)7-14(22)8-17(19)24/h3-11H,1-2H3,(H,25,26,27).
What are the key properties of 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 448.81 g/mol, XLogP of 8.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110447011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).