butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate

C28H30F2N6O4 — CID 118892251

IUPACbutyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc(Oc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)cc1
InChIInChI=1S/C28H30F2N6O4/c1-2-3-14-39-28(37)31-18-19-8-10-20(11-9-19)40-27-33-23(35-12-15-38-16-13-35)17-24(34-27)36-22-7-5-4-6-21(22)32-26(36)25(29)30/h4-11,17,25H,2-3,12-16,18H2,1H3,(H,31,37)
InChIKeyJYFBUNPLYHROTR-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.41
Rot. Bonds10

About butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate

butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate (PubChem CID 118892251) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate
PubChem CID118892251
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Namebutyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc(Oc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)cc1
InChIInChI=1S/C28H30F2N6O4/c1-2-3-14-39-28(37)31-18-19-8-10-20(11-9-19)40-27-33-23(35-12-15-38-16-13-35)17-24(34-27)36-22-7-5-4-6-21(22)32-26(36)25(29)30/h4-11,17,25H,2-3,12-16,18H2,1H3,(H,31,37)
InChIKeyJYFBUNPLYHROTR-UHFFFAOYSA-N
XLogP5.41
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate?
The IUPAC name of butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate (CID 118892251) is butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate.
What is the SMILES notation for butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate?
The canonical SMILES for butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate is CCCCOC(=O)NCc1ccc(Oc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)cc1.
What is the InChIKey of butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate?
The InChIKey is JYFBUNPLYHROTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-2-3-14-39-28(37)31-18-19-8-10-20(11-9-19)40-27-33-23(35-12-15-38-16-13-35)17-24(34-27)36-22-7-5-4-6-21(22)32-26(36)25(29)30/h4-11,17,25H,2-3,12-16,18H2,1H3,(H,31,37).
What are the key properties of butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate?
butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate has a molecular weight of 552.58 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate is sourced from PubChem (CID 118892251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).