4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C22H21ClF3N5 — CID 164836748

IUPAC4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21ClF3N5/c1-30-10-12-31(13-11-30)20-7-6-17(14-18(20)22(24,25)26)28-21-27-9-8-19(29-21)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,27,28,29)
InChIKeyDODADZMFXZGOMF-UHFFFAOYSA-N
MW447.89 g/mol
LogP5.31
Rot. Bonds4

About 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 164836748) has the molecular formula C22H21ClF3N5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID164836748
Molecular FormulaC22H21ClF3N5
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21ClF3N5/c1-30-10-12-31(13-11-30)20-7-6-17(14-18(20)22(24,25)26)28-21-27-9-8-19(29-21)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,27,28,29)
InChIKeyDODADZMFXZGOMF-UHFFFAOYSA-N
XLogP5.31
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 70815698
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 68989371
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine
CID 147892582
4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790895
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913929
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
CID 656967
2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 53476092

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 164836748) is 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is DODADZMFXZGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5/c1-30-10-12-31(13-11-30)20-7-6-17(14-18(20)22(24,25)26)28-21-27-9-8-19(29-21)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,27,28,29).
What are the key properties of 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 447.89 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 164836748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).