5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine

C17H14N6S — CID 11404857

IUPAC5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(-c2nc3ccccc3s2)c(Nc2ccccc2)n1
InChIInChI=1S/C17H14N6S/c18-14-13(16-21-11-8-4-5-9-12(11)24-16)15(23-17(19)22-14)20-10-6-2-1-3-7-10/h1-9H,(H5,18,19,20,22,23)
InChIKeySKSIRPDHCBSPCE-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.66
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine

5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 11404857) has the molecular formula C17H14N6S and a molecular weight of 334.41 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine
PubChem CID11404857
Molecular FormulaC17H14N6S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(-c2nc3ccccc3s2)c(Nc2ccccc2)n1
InChIInChI=1S/C17H14N6S/c18-14-13(16-21-11-8-4-5-9-12(11)24-16)15(23-17(19)22-14)20-10-6-2-1-3-7-10/h1-9H,(H5,18,19,20,22,23)
InChIKeySKSIRPDHCBSPCE-UHFFFAOYSA-N
XLogP3.66
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
CID 3654738
3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
CID 66768481
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729801
[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone
CID 155816907
4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 162259948
5-amino-2-anilino-6-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164576092
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504
5-(benzenesulfonyl)-4-N-phenylpyrimidine-2,4,6-triamine
CID 15987551

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine (CID 11404857) is 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine is Nc1nc(N)c(-c2nc3ccccc3s2)c(Nc2ccccc2)n1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is SKSIRPDHCBSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6S/c18-14-13(16-21-11-8-4-5-9-12(11)24-16)15(23-17(19)22-14)20-10-6-2-1-3-7-10/h1-9H,(H5,18,19,20,22,23).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine?
5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 334.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 11404857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).