4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine

C20H19N5O2S2 — CID 141305365

IUPAC4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCc1nc2cc(Nc3cc(N(C)c4ccccc4S(C)(=O)=O)ncn3)ccc2s1
InChIInChI=1S/C20H19N5O2S2/c1-13-23-15-10-14(8-9-17(15)28-13)24-19-11-20(22-12-21-19)25(2)16-6-4-5-7-18(16)29(3,26)27/h4-12H,1-3H3,(H,21,22,24)
InChIKeyAHCONQRPYRGBLN-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.31
Rot. Bonds5

About 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine

4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine (PubChem CID 141305365) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine
PubChem CID141305365
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCc1nc2cc(Nc3cc(N(C)c4ccccc4S(C)(=O)=O)ncn3)ccc2s1
InChIInChI=1S/C20H19N5O2S2/c1-13-23-15-10-14(8-9-17(15)28-13)24-19-11-20(22-12-21-19)25(2)16-6-4-5-7-18(16)29(3,26)27/h4-12H,1-3H3,(H,21,22,24)
InChIKeyAHCONQRPYRGBLN-UHFFFAOYSA-N
XLogP4.31
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine (CID 141305365) is 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine is Cc1nc2cc(Nc3cc(N(C)c4ccccc4S(C)(=O)=O)ncn3)ccc2s1.
What is the InChIKey of 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The InChIKey is AHCONQRPYRGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-13-23-15-10-14(8-9-17(15)28-13)24-19-11-20(22-12-21-19)25(2)16-6-4-5-7-18(16)29(3,26)27/h4-12H,1-3H3,(H,21,22,24).
What are the key properties of 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine?
4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine has a molecular weight of 425.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 141305365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).