4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide

C59H52Cl2F3N13O3 — CID 18469967

IUPAC4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCc3cc(Cl)cc(Cl)c3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H23N5O.C19H15F3N4O.C18H14Cl2N4O/c23-21(28)19-8-6-18(7-9-19)20-10-11-24-22(25-20)27-14-12-26(13-15-27)16-17-4-2-1-3-5-17;20-19(21,22)15-7-1-12(2-8-15)11-25-18-24-10-9-16(26-18)13-3-5-14(6-4-13)17(23)27;19-14-7-11(8-15(20)9-14)10-23-18-22-6-5-16(24-18)12-1-3-13(4-2-12)17(21)25/h1-11H,12-16H2,(H2,23,28);1-10H,11H2,(H2,23,27)(H,24,25,26);1-9H,10H2,(H2,21,25)(H,22,23,24)
InChIKeyAGAHLGUNEKFCSF-UHFFFAOYSA-N
MW1119.05 g/mol
LogP10.60
Rot. Bonds15

About 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide

4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide (PubChem CID 18469967) has the molecular formula C59H52Cl2F3N13O3 and a molecular weight of 1119.05 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
PubChem CID18469967
Molecular FormulaC59H52Cl2F3N13O3
Molecular Weight1119.05 g/mol
Exact Mass1117.36
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCc3cc(Cl)cc(Cl)c3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H23N5O.C19H15F3N4O.C18H14Cl2N4O/c23-21(28)19-8-6-18(7-9-19)20-10-11-24-22(25-20)27-14-12-26(13-15-27)16-17-4-2-1-3-5-17;20-19(21,22)15-7-1-12(2-8-15)11-25-18-24-10-9-16(26-18)13-3-5-14(6-4-13)17(23)27;19-14-7-11(8-15(20)9-14)10-23-18-22-6-5-16(24-18)12-1-3-13(4-2-12)17(21)25/h1-11H,12-16H2,(H2,23,28);1-10H,11H2,(H2,23,27)(H,24,25,26);1-9H,10H2,(H2,21,25)(H,22,23,24)
InChIKeyAGAHLGUNEKFCSF-UHFFFAOYSA-N
XLogP10.60
TPSA237.15 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.05
LogP ≤ 510.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide (CID 18469967) is 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCc3cc(Cl)cc(Cl)c3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide?
The InChIKey is AGAHLGUNEKFCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.C19H15F3N4O.C18H14Cl2N4O/c23-21(28)19-8-6-18(7-9-19)20-10-11-24-22(25-20)27-14-12-26(13-15-27)16-17-4-2-1-3-5-17;20-19(21,22)15-7-1-12(2-8-15)11-25-18-24-10-9-16(26-18)13-3-5-14(6-4-13)17(23)27;19-14-7-11(8-15(20)9-14)10-23-18-22-6-5-16(24-18)12-1-3-13(4-2-12)17(21)25/h1-11H,12-16H2,(H2,23,28);1-10H,11H2,(H2,23,27)(H,24,25,26);1-9H,10H2,(H2,21,25)(H,22,23,24).
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide?
4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide has a molecular weight of 1119.05 g/mol, XLogP of 10.60, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 18469967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).