4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

C36H46F6N14O6 — CID 44632501

IUPAC4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNCCOc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)ncn1
InChIInChI=1S/C36H46F6N14O6/c37-35(38,39)19-13-21(53-27(57)5-1-3-9-49-33(45)46)29(61-11-7-43)23(15-19)55-31(59)25-17-26(52-18-51-25)32(60)56-24-16-20(36(40,41)42)14-22(30(24)62-12-8-44)54-28(58)6-2-4-10-50-34(47)48/h13-18H,1-12,43-44H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,45,46,49)(H4,47,48,50)
InChIKeyGHWGZKKAQCGHFA-UHFFFAOYSA-N
MW884.84 g/mol
LogP2.46
Rot. Bonds22

About 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 44632501) has the molecular formula C36H46F6N14O6 and a molecular weight of 884.84 g/mol. Its IUPAC name is 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
PubChem CID44632501
Molecular FormulaC36H46F6N14O6
Molecular Weight884.84 g/mol
Exact Mass884.36
IUPAC Name4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNCCOc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)ncn1
InChIInChI=1S/C36H46F6N14O6/c37-35(38,39)19-13-21(53-27(57)5-1-3-9-49-33(45)46)29(61-11-7-43)23(15-19)55-31(59)25-17-26(52-18-51-25)32(60)56-24-16-20(36(40,41)42)14-22(30(24)62-12-8-44)54-28(58)6-2-4-10-50-34(47)48/h13-18H,1-12,43-44H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,45,46,49)(H4,47,48,50)
InChIKeyGHWGZKKAQCGHFA-UHFFFAOYSA-N
XLogP2.46
TPSA341.48 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.84
LogP ≤ 52.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (CID 44632501) is 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is NCCOc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)ncn1.
What is the InChIKey of 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is GHWGZKKAQCGHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F6N14O6/c37-35(38,39)19-13-21(53-27(57)5-1-3-9-49-33(45)46)29(61-11-7-43)23(15-19)55-31(59)25-17-26(52-18-51-25)32(60)56-24-16-20(36(40,41)42)14-22(30(24)62-12-8-44)54-28(58)6-2-4-10-50-34(47)48/h13-18H,1-12,43-44H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,45,46,49)(H4,47,48,50).
What are the key properties of 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 884.84 g/mol, XLogP of 2.46, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 44632501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).