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

C20H22ClF5N6O — CID 11409275

IUPAC[4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C)CCCCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C20H22ClF5N6O/c1-31(2)6-4-5-7-33-12-8-13(22)15(14(23)9-12)16-17(21)29-19(32(3)11-27)30-18(16)28-10-20(24,25)26/h8-9H,4-7,10H2,1-3H3,(H,28,29,30)
InChIKeyMQQNODRQFDMVEW-UHFFFAOYSA-N
MW492.88 g/mol
LogP4.69
Rot. Bonds10

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

[4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide (PubChem CID 11409275) has the molecular formula C20H22ClF5N6O and a molecular weight of 492.88 g/mol. Its IUPAC name is [4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
PubChem CID11409275
Molecular FormulaC20H22ClF5N6O
Molecular Weight492.88 g/mol
Exact Mass492.15
IUPAC Name[4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C)CCCCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C20H22ClF5N6O/c1-31(2)6-4-5-7-33-12-8-13(22)15(14(23)9-12)16-17(21)29-19(32(3)11-27)30-18(16)28-10-20(24,25)26/h8-9H,4-7,10H2,1-3H3,(H,28,29,30)
InChIKeyMQQNODRQFDMVEW-UHFFFAOYSA-N
XLogP4.69
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 54.69
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-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide (CID 11409275) is [4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide is CN(C)CCCCOc1cc(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-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
The InChIKey is MQQNODRQFDMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF5N6O/c1-31(2)6-4-5-7-33-12-8-13(22)15(14(23)9-12)16-17(21)29-19(32(3)11-27)30-18(16)28-10-20(24,25)26/h8-9H,4-7,10H2,1-3H3,(H,28,29,30).
What are the key properties of [4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide?
[4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide has a molecular weight of 492.88 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 11409275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).