6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine

C21H21ClF3N7 — CID 19139389

IUPAC6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21ClF3N7/c22-16-10-15(21(23,24)25)11-27-18(16)30-19-17(26)20(29-13-28-19)32-8-6-31(7-9-32)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12,26H2,(H,27,28,29,30)
InChIKeySBFREMCSBXYJFC-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.19
Rot. Bonds5

About 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine

6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine (PubChem CID 19139389) has the molecular formula C21H21ClF3N7 and a molecular weight of 463.90 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
PubChem CID19139389
Molecular FormulaC21H21ClF3N7
Molecular Weight463.90 g/mol
Exact Mass463.15
IUPAC Name6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21ClF3N7/c22-16-10-15(21(23,24)25)11-27-18(16)30-19-17(26)20(29-13-28-19)32-8-6-31(7-9-32)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12,26H2,(H,27,28,29,30)
InChIKeySBFREMCSBXYJFC-UHFFFAOYSA-N
XLogP4.19
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine with MolForge

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Related Compounds

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138687
6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
CID 23491326
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137604
6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19139283
6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
CID 19139365
6-(4-benzylpiperazin-1-yl)-4-N-cyclopentylpyrimidine-4,5-diamine
CID 19139366
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19139295
2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492743
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,5-diamine
CID 19154412
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine
CID 19153003

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine (CID 19139389) is 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine is Nc1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine?
The InChIKey is SBFREMCSBXYJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7/c22-16-10-15(21(23,24)25)11-27-18(16)30-19-17(26)20(29-13-28-19)32-8-6-31(7-9-32)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12,26H2,(H,27,28,29,30).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine?
6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine has a molecular weight of 463.90 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19139389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).