5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine

C23H23FN4S2 — CID 90979978

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1nc(N(C)C)nc(-c2ccc(F)cc2)c1CSc1nc2ccccc2s1
InChIInChI=1S/C23H23FN4S2/c1-14(2)20-17(13-29-23-25-18-7-5-6-8-19(18)30-23)21(27-22(26-20)28(3)4)15-9-11-16(24)12-10-15/h5-12,14H,13H2,1-4H3
InChIKeySGSWXIMXGBVPQX-UHFFFAOYSA-N
MW438.60 g/mol
LogP6.37
Rot. Bonds6

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine (PubChem CID 90979978) has the molecular formula C23H23FN4S2 and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine
PubChem CID90979978
Molecular FormulaC23H23FN4S2
Molecular Weight438.60 g/mol
Exact Mass438.13
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1nc(N(C)C)nc(-c2ccc(F)cc2)c1CSc1nc2ccccc2s1
InChIInChI=1S/C23H23FN4S2/c1-14(2)20-17(13-29-23-25-18-7-5-6-8-19(18)30-23)21(27-22(26-20)28(3)4)15-9-11-16(24)12-10-15/h5-12,14H,13H2,1-4H3
InChIKeySGSWXIMXGBVPQX-UHFFFAOYSA-N
XLogP6.37
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine (CID 90979978) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine is CC(C)c1nc(N(C)C)nc(-c2ccc(F)cc2)c1CSc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine?
The InChIKey is SGSWXIMXGBVPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4S2/c1-14(2)20-17(13-29-23-25-18-7-5-6-8-19(18)30-23)21(27-22(26-20)28(3)4)15-9-11-16(24)12-10-15/h5-12,14H,13H2,1-4H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine has a molecular weight of 438.60 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 90979978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).