6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

C28H26ClF3N6 — CID 19139689

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26ClF3N6/c29-23-12-11-21(17-22(23)28(30,31)32)36-26-24(33)27(35-18-34-26)38-15-13-37(14-16-38)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25H,13-16,33H2,(H,34,35,36)
InChIKeyGHCILJDHYRBAPK-UHFFFAOYSA-N
MW539.01 g/mol
LogP6.39
Rot. Bonds6

About 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (PubChem CID 19139689) has the molecular formula C28H26ClF3N6 and a molecular weight of 539.01 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
PubChem CID19139689
Molecular FormulaC28H26ClF3N6
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26ClF3N6/c29-23-12-11-21(17-22(23)28(30,31)32)36-26-24(33)27(35-18-34-26)38-15-13-37(14-16-38)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25H,13-16,33H2,(H,34,35,36)
InChIKeyGHCILJDHYRBAPK-UHFFFAOYSA-N
XLogP6.39
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 19147492
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19152181
6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine
CID 19139592
4-N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22546792
6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139612
4-N-(3,4-dichlorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22546918
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144804
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (CID 19139689) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The InChIKey is GHCILJDHYRBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6/c29-23-12-11-21(17-22(23)28(30,31)32)36-26-24(33)27(35-18-34-26)38-15-13-37(14-16-38)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25H,13-16,33H2,(H,34,35,36).
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine has a molecular weight of 539.01 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19139689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).