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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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).