N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)

C89H96N32O9 — CID 160997750

IUPACN-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.CCNC(C)=O.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C)c3)cc2[nH]1
InChIInChI=1S/2C24H26N8O2.C19H18N8O2.C18H17N7O2.C4H9NO/c2*1-3-34-24(33)30-23-28-20-12-17(16-5-4-6-25-14-16)11-18(22(20)29-23)19-13-21(27-15-26-19)32-9-7-31(2)8-10-32;1-3-20-18(28)27-17-25-14-8-11(12-9-23-19(29-2)24-10-12)7-13(15(14)26-17)16-21-5-4-6-22-16;1-3-27-18(26)24-17-22-14-8-12(25-9-11(2)21-10-25)7-13(15(14)23-17)16-19-5-4-6-20-16;1-3-5-4(2)6/h2*4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4-10H,3H2,1-2H3,(H3,20,25,26,27,28);4-10H,3H2,1-2H3,(H2,22,23,24,26);3H2,1-2H3,(H,5,6)
InChIKeyTVLVPXPSKBYBJV-UHFFFAOYSA-N
MW1757.96 g/mol
LogP12.66
Rot. Bonds20

About N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)

N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) (PubChem CID 160997750) has the molecular formula C89H96N32O9 and a molecular weight of 1757.96 g/mol. Its IUPAC name is N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate).

Molecular Properties

Compound NameN-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)
PubChem CID160997750
Molecular FormulaC89H96N32O9
Molecular Weight1757.96 g/mol
Exact Mass1756.80
IUPAC NameN-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.CCNC(C)=O.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C)c3)cc2[nH]1
InChIInChI=1S/2C24H26N8O2.C19H18N8O2.C18H17N7O2.C4H9NO/c2*1-3-34-24(33)30-23-28-20-12-17(16-5-4-6-25-14-16)11-18(22(20)29-23)19-13-21(27-15-26-19)32-9-7-31(2)8-10-32;1-3-20-18(28)27-17-25-14-8-11(12-9-23-19(29-2)24-10-12)7-13(15(14)26-17)16-21-5-4-6-22-16;1-3-27-18(26)24-17-22-14-8-12(25-9-11(2)21-10-25)7-13(15(14)23-17)16-19-5-4-6-20-16;1-3-5-4(2)6/h2*4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4-10H,3H2,1-2H3,(H3,20,25,26,27,28);4-10H,3H2,1-2H3,(H2,22,23,24,26);3H2,1-2H3,(H,5,6)
InChIKeyTVLVPXPSKBYBJV-UHFFFAOYSA-N
XLogP12.66
TPSA494.63 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001757.96
LogP ≤ 512.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
The IUPAC name of N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) (CID 160997750) is N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate).
What is the SMILES notation for N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
The canonical SMILES for N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) is CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.CCNC(C)=O.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C)c3)cc2[nH]1.
What is the InChIKey of N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
The InChIKey is TVLVPXPSKBYBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N8O2.C19H18N8O2.C18H17N7O2.C4H9NO/c2*1-3-34-24(33)30-23-28-20-12-17(16-5-4-6-25-14-16)11-18(22(20)29-23)19-13-21(27-15-26-19)32-9-7-31(2)8-10-32;1-3-20-18(28)27-17-25-14-8-11(12-9-23-19(29-2)24-10-12)7-13(15(14)26-17)16-21-5-4-6-22-16;1-3-27-18(26)24-17-22-14-8-12(25-9-11(2)21-10-25)7-13(15(14)23-17)16-19-5-4-6-20-16;1-3-5-4(2)6/h2*4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4-10H,3H2,1-2H3,(H3,20,25,26,27,28);4-10H,3H2,1-2H3,(H2,22,23,24,26);3H2,1-2H3,(H,5,6).
What are the key properties of N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) has a molecular weight of 1757.96 g/mol, XLogP of 12.66, 20 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylacetamide;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-(4-methylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) is sourced from PubChem (CID 160997750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).