4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

C22H22ClF3N6O — CID 22541156

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3N)CC2)cc1
InChIInChI=1S/C22H22ClF3N6O/c1-33-16-5-3-15(4-6-16)31-8-10-32(11-9-31)21-19(27)20(28-13-29-21)30-18-12-14(22(24,25)26)2-7-17(18)23/h2-7,12-13H,8-11,27H2,1H3,(H,28,29,30)
InChIKeyVHKDOOAXSMEKIK-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.81
Rot. Bonds5

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 22541156) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID22541156
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3N)CC2)cc1
InChIInChI=1S/C22H22ClF3N6O/c1-33-16-5-3-15(4-6-16)31-8-10-32(11-9-31)21-19(27)20(28-13-29-21)30-18-12-14(22(24,25)26)2-7-17(18)23/h2-7,12-13H,8-11,27H2,1H3,(H,28,29,30)
InChIKeyVHKDOOAXSMEKIK-UHFFFAOYSA-N
XLogP4.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23479626
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22541164
4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22544913
4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139028
6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19138926
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22541163
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
4-(2,2-diphenylhydrazinyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19138923
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138687
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013
4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19138956

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 22541156) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is COc1ccc(N2CCN(c3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3N)CC2)cc1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is VHKDOOAXSMEKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c1-33-16-5-3-15(4-6-16)31-8-10-32(11-9-31)21-19(27)20(28-13-29-21)30-18-12-14(22(24,25)26)2-7-17(18)23/h2-7,12-13H,8-11,27H2,1H3,(H,28,29,30).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 478.91 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 22541156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).