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

C21H20FN7S — CID 19146024

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H20FN7S/c22-14-5-1-3-7-16(14)28-9-11-29(12-10-28)20-18(23)19(24-13-25-20)27-21-26-15-6-2-4-8-17(15)30-21/h1-8,13H,9-12,23H2,(H,24,25,26,27)
InChIKeyWKDOKDZGCOAEEL-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.88
Rot. Bonds4

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

4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19146024) has the molecular formula C21H20FN7S and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19146024
Molecular FormulaC21H20FN7S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H20FN7S/c22-14-5-1-3-7-16(14)28-9-11-29(12-10-28)20-18(23)19(24-13-25-20)27-21-26-15-6-2-4-8-17(15)30-21/h1-8,13H,9-12,23H2,(H,24,25,26,27)
InChIKeyWKDOKDZGCOAEEL-UHFFFAOYSA-N
XLogP3.88
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139612
4,6-bis[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19153662
6-[4-(2-fluorophenyl)piperazin-1-yl]-4-N-(2-methylphenyl)pyrimidine-4,5-diamine
CID 19147854
6-[4-(2-fluorophenyl)piperazin-1-yl]-4-N-quinolin-8-ylpyrimidine-4,5-diamine
CID 19144818
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150032
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19144398
4-(2,2-dimethylhydrazinyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19145631
6-[4-(2-fluorophenyl)piperazin-1-yl]-4-N-(5-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19153457
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19150126
4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-amine
CID 23477613
4-N-(2,5-dimethoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19142781
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19146028

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19146024) is 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is Nc1c(Nc2nc3ccccc3s2)ncnc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is WKDOKDZGCOAEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7S/c22-14-5-1-3-7-16(14)28-9-11-29(12-10-28)20-18(23)19(24-13-25-20)27-21-26-15-6-2-4-8-17(15)30-21/h1-8,13H,9-12,23H2,(H,24,25,26,27).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 421.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19146024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).