[4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide

C18H18ClF5N6O — CID 11751632

IUPAC[4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C)CCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C18H18ClF5N6O/c1-29(2)4-5-31-10-6-11(20)13(12(21)7-10)14-15(19)27-17(30(3)9-25)28-16(14)26-8-18(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,26,27,28)
InChIKeyUGCOTKFGCFLGSC-UHFFFAOYSA-N
MW464.83 g/mol
LogP3.91
Rot. Bonds8

About [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide

[4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide (PubChem CID 11751632) has the molecular formula C18H18ClF5N6O and a molecular weight of 464.83 g/mol. Its IUPAC name is [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
PubChem CID11751632
Molecular FormulaC18H18ClF5N6O
Molecular Weight464.83 g/mol
Exact Mass464.12
IUPAC Name[4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C)CCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C18H18ClF5N6O/c1-29(2)4-5-31-10-6-11(20)13(12(21)7-10)14-15(19)27-17(30(3)9-25)28-16(14)26-8-18(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,26,27,28)
InChIKeyUGCOTKFGCFLGSC-UHFFFAOYSA-N
XLogP3.91
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide (CID 11751632) is [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide is CN(C)CCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1.
What is the InChIKey of [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The InChIKey is UGCOTKFGCFLGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF5N6O/c1-29(2)4-5-31-10-6-11(20)13(12(21)7-10)14-15(19)27-17(30(3)9-25)28-16(14)26-8-18(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,26,27,28).
What are the key properties of [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
[4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide has a molecular weight of 464.83 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 11751632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).