1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea

C16H12F5N5O2 — CID 175566619

IUPAC1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea
SMILESCc1c(C(F)(NC(=O)Nc2cnc(N)nc2)C(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)11(9)28-12(6)16(21,13(19)20)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyFCOZHCVTTHASNG-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.60
Rot. Bonds4

About 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea

1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea (PubChem CID 175566619) has the molecular formula C16H12F5N5O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea.

Molecular Properties

Compound Name1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea
PubChem CID175566619
Molecular FormulaC16H12F5N5O2
Molecular Weight401.30 g/mol
Exact Mass401.09
IUPAC Name1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea
SMILESCc1c(C(F)(NC(=O)Nc2cnc(N)nc2)C(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)11(9)28-12(6)16(21,13(19)20)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyFCOZHCVTTHASNG-UHFFFAOYSA-N
XLogP3.60
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea?
The IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea (CID 175566619) is 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea.
What is the SMILES notation for 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea?
The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea is Cc1c(C(F)(NC(=O)Nc2cnc(N)nc2)C(F)F)oc2c(F)cc(F)cc12.
What is the InChIKey of 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea?
The InChIKey is FCOZHCVTTHASNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)11(9)28-12(6)16(21,13(19)20)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea?
1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea has a molecular weight of 401.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea is sourced from PubChem (CID 175566619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).