ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate

C21H20N6O2S — CID 19150122

IUPACethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)c1
InChIInChI=1S/C21H20N6O2S/c1-3-29-20(28)13-5-4-6-14(10-13)25-18-17(22)19(24-11-23-18)27-21-26-15-8-7-12(2)9-16(15)30-21/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyQIHJWZKUZWDIPL-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.64
Rot. Bonds6

About ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19150122) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19150122
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Nameethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)c1
InChIInChI=1S/C21H20N6O2S/c1-3-29-20(28)13-5-4-6-14(10-13)25-18-17(22)19(24-11-23-18)27-21-26-15-8-7-12(2)9-16(15)30-21/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyQIHJWZKUZWDIPL-UHFFFAOYSA-N
XLogP4.64
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540079
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19150094
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19150084
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19150088
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 19150122) is ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is QIHJWZKUZWDIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-3-29-20(28)13-5-4-6-14(10-13)25-18-17(22)19(24-11-23-18)27-21-26-15-8-7-12(2)9-16(15)30-21/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 420.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19150122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).