4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine

C18H15FN6S — CID 19146028

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc(F)cc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H15FN6S/c19-12-7-5-11(6-8-12)9-21-16-15(20)17(23-10-22-16)25-18-24-13-3-1-2-4-14(13)26-18/h1-8,10H,9,20H2,(H2,21,22,23,24,25)
InChIKeyKCSJYTNHJJCZBY-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.16
Rot. Bonds5

About 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine

4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 19146028) has the molecular formula C18H15FN6S and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID19146028
Molecular FormulaC18H15FN6S
Molecular Weight366.43 g/mol
Exact Mass366.11
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc(F)cc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H15FN6S/c19-12-7-5-11(6-8-12)9-21-16-15(20)17(23-10-22-16)25-18-24-13-3-1-2-4-14(13)26-18/h1-8,10H,9,20H2,(H2,21,22,23,24,25)
InChIKeyKCSJYTNHJJCZBY-UHFFFAOYSA-N
XLogP4.16
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
4-N-(1,3-benzothiazol-2-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 19146005
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145540
6-N-[(4-fluorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 19153840
4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543666
4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19146041
4-N-(2,4-difluorophenyl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19153814
4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19146024
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
4-N-(1,3-benzothiazol-2-yl)-6-cyclohexyloxypyrimidine-4,5-diamine
CID 19146051

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine (CID 19146028) is 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine is Nc1c(NCc2ccc(F)cc2)ncnc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is KCSJYTNHJJCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6S/c19-12-7-5-11(6-8-12)9-21-16-15(20)17(23-10-22-16)25-18-24-13-3-1-2-4-14(13)26-18/h1-8,10H,9,20H2,(H2,21,22,23,24,25).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 366.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19146028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).