2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine

C107H123Cl9N18O7 — CID 157451954

About 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine

2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine (PubChem CID 157451954) has the molecular formula C107H123Cl9N18O7 and a molecular weight of 2092.36 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine
• PubChem CID: 157451954
• Molecular Formula: C107H123Cl9N18O7
• Molecular Weight: 2092.36 g/mol
• Exact Mass: 2086.70
• IUPAC Name: 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine
• SMILES: C.C.C.C.C.C#Cc1ccccc1CC(N)=O.CC(C)c1ccc(N)cc1.CC(N)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3CC(N)=O)n2)cc1.CC(NC(=O)OC(C)(C)C)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3CC(N)=O)n2)cc1.Clc1ncc(Cl)c(Cl)n1.NC(=O)Cc1ccccc1C#Cc1nc(Cl)ncc1Cl.NC(=O)Cc1ccccc1CCc1nc(Cl)ncc1Cl
• InChI: InChI=1S/C28H33ClN4O3.C23H25ClN4O.C14H13Cl2N3O.C14H9Cl2N3O.C10H9NO.C9H13N.C4HCl3N2.5CH4/c1-18(32-27(35)36-28(2,3)4)20-11-9-19(10-12-20)15-26-31-17-23(29)24(33-26)14-13-21-7-5-6-8-22(21)16-25(30)34;1-15(25)17-8-6-16(7-9-17)12-23-27-14-20(24)21(28-23)11-10-18-4-2-3-5-19(18)13-22(26)29;2*15-11-8-18-14(16)19-12(11)6-5-9-3-1-2-4-10(9)7-13(17)20;1-2-8-5-3-4-6-9(8)7-10(11)12;1-7(2)8-3-5-9(10)6-4-8;5-2-1-8-4(7)9-3(2)6;;;;;/h5-12,17-18H,13-16H2,1-4H3,(H2,30,34)(H,32,35);2-9,14-15H,10-13,25H2,1H3,(H2,26,29);1-4,8H,5-7H2,(H2,17,20);1-4,8H,7H2,(H2,17,20);1,3-6H,7H2,(H2,11,12);3-7H,10H2,1-2H3;1H;5*1H4
• InChIKey: BSXGPXMGIWNRCX-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 434.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.36
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine?

The IUPAC name of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine (CID 157451954) is 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine.

What is the SMILES notation for 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine?

The canonical SMILES for 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine is C.C.C.C.C.C#Cc1ccccc1CC(N)=O.CC(C)c1ccc(N)cc1.CC(N)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3CC(N)=O)n2)cc1.CC(NC(=O)OC(C)(C)C)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3CC(N)=O)n2)cc1.Clc1ncc(Cl)c(Cl)n1.NC(=O)Cc1ccccc1C#Cc1nc(Cl)ncc1Cl.NC(=O)Cc1ccccc1CCc1nc(Cl)ncc1Cl.

What is the InChIKey of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine?

The InChIKey is BSXGPXMGIWNRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3.C23H25ClN4O.C14H13Cl2N3O.C14H9Cl2N3O.C10H9NO.C9H13N.C4HCl3N2.5CH4/c1-18(32-27(35)36-28(2,3)4)20-11-9-19(10-12-20)15-26-31-17-23(29)24(33-26)14-13-21-7-5-6-8-22(21)16-25(30)34;1-15(25)17-8-6-16(7-9-17)12-23-27-14-20(24)21(28-23)11-10-18-4-2-3-5-19(18)13-22(26)29;2*15-11-8-18-14(16)19-12(11)6-5-9-3-1-2-4-10(9)7-13(17)20;1-2-8-5-3-4-6-9(8)7-10(11)12;1-7(2)8-3-5-9(10)6-4-8;5-2-1-8-4(7)9-3(2)6;;;;;/h5-12,17-18H,13-16H2,1-4H3,(H2,30,34)(H,32,35);2-9,14-15H,10-13,25H2,1H3,(H2,26,29);1-4,8H,5-7H2,(H2,17,20);1-4,8H,7H2,(H2,17,20);1,3-6H,7H2,(H2,11,12);3-7H,10H2,1-2H3;1H;5*1H4.

What are the key properties of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine?

2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine has a molecular weight of 2092.36 g/mol, XLogP of 22.19, 27 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl N-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]methyl]phenyl]ethyl]carbamate;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]acetamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]acetamide;2-(2-ethynylphenyl)acetamide;methane;4-propan-2-ylaniline;2,4,5-trichloropyrimidine is sourced from PubChem (CID 157451954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).