6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine

C21H22N6S — CID 22545833

IUPAC6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
SMILESCCN(c1ncnc(Nc2nc(C)c(C)s2)c1N)c1cccc2ccccc12
InChIInChI=1S/C21H22N6S/c1-4-27(17-11-7-9-15-8-5-6-10-16(15)17)20-18(22)19(23-12-24-20)26-21-25-13(2)14(3)28-21/h5-12H,4,22H2,1-3H3,(H,23,24,25,26)
InChIKeyAKHDYRIILWOQDG-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.19
Rot. Bonds5

About 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine

6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine (PubChem CID 22545833) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
PubChem CID22545833
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
SMILESCCN(c1ncnc(Nc2nc(C)c(C)s2)c1N)c1cccc2ccccc12
InChIInChI=1S/C21H22N6S/c1-4-27(17-11-7-9-15-8-5-6-10-16(15)17)20-18(22)19(23-12-24-20)26-21-25-13(2)14(3)28-21/h5-12H,4,22H2,1-3H3,(H,23,24,25,26)
InChIKeyAKHDYRIILWOQDG-UHFFFAOYSA-N
XLogP5.19
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine (CID 22545833) is 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine is CCN(c1ncnc(Nc2nc(C)c(C)s2)c1N)c1cccc2ccccc12.
What is the InChIKey of 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
The InChIKey is AKHDYRIILWOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c1-4-27(17-11-7-9-15-8-5-6-10-16(15)17)20-18(22)19(23-12-24-20)26-21-25-13(2)14(3)28-21/h5-12H,4,22H2,1-3H3,(H,23,24,25,26).
What are the key properties of 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine has a molecular weight of 390.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22545833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).