[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide

C19H20ClF5N6O — CID 11202410

IUPAC[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C)CCCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C19H20ClF5N6O/c1-30(2)5-4-6-32-11-7-12(21)14(13(22)8-11)15-16(20)28-18(31(3)10-26)29-17(15)27-9-19(23,24)25/h7-8H,4-6,9H2,1-3H3,(H,27,28,29)
InChIKeyZXUDPCQCQFLPJR-UHFFFAOYSA-N
MW478.85 g/mol
LogP4.30
Rot. Bonds9

About [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide

[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide (PubChem CID 11202410) has the molecular formula C19H20ClF5N6O and a molecular weight of 478.85 g/mol. Its IUPAC name is [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
PubChem CID11202410
Molecular FormulaC19H20ClF5N6O
Molecular Weight478.85 g/mol
Exact Mass478.13
IUPAC Name[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C)CCCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C19H20ClF5N6O/c1-30(2)5-4-6-32-11-7-12(21)14(13(22)8-11)15-16(20)28-18(31(3)10-26)29-17(15)27-9-19(23,24)25/h7-8H,4-6,9H2,1-3H3,(H,27,28,29)
InChIKeyZXUDPCQCQFLPJR-UHFFFAOYSA-N
XLogP4.30
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide (CID 11202410) is [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide is CN(C)CCCOc1cc(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-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The InChIKey is ZXUDPCQCQFLPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF5N6O/c1-30(2)5-4-6-32-11-7-12(21)14(13(22)8-11)15-16(20)28-18(31(3)10-26)29-17(15)27-9-19(23,24)25/h7-8H,4-6,9H2,1-3H3,(H,27,28,29).
What are the key properties of [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide has a molecular weight of 478.85 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 11202410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).