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

C22H21ClF3N5 — CID 164836745

IUPAC4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21ClF3N5/c1-30-9-11-31(12-10-30)20-6-5-17(14-18(20)22(24,25)26)28-21-27-8-7-19(29-21)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
InChIKeyCSIMBPGKVWPGTE-UHFFFAOYSA-N
MW447.89 g/mol
LogP5.31
Rot. Bonds4

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

4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 164836745) has the molecular formula C22H21ClF3N5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID164836745
Molecular FormulaC22H21ClF3N5
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21ClF3N5/c1-30-9-11-31(12-10-30)20-6-5-17(14-18(20)22(24,25)26)28-21-27-8-7-19(29-21)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
InChIKeyCSIMBPGKVWPGTE-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

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784
3-(3-Chlorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656319
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)urea
CID 46919120
(1r)-N~2~-[5-Chloro-2-(5-Chloropyridin-2-Yl)-6-Methylpyrimidin-4-Yl]-1-Phenyl-N~1~-(4-Phenylbutyl)ethane-1,2-Diamine
CID 71602590
N~1~-(4-{2-[(3-Chlorophenyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)ethane-1,2-Diamine
CID 21948240
9-Chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945271
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
4-(4-(2-aminopropan-2-yl)phenyl)-5-chloro-N-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)pyrimidin-2-amine
CID 9847304

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 164836745) is 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is CSIMBPGKVWPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5/c1-30-9-11-31(12-10-30)20-6-5-17(14-18(20)22(24,25)26)28-21-27-8-7-19(29-21)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H,27,28,29).
What are the key properties of 4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(3-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-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 164836745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).