N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C16H14ClF2N5O4 — CID 1202473

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)n(C)c1=O
InChIInChI=1S/C16H14ClF2N5O4/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-9-3-5-10(6-4-9)28-16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25)
InChIKeyAWZRZULBJFMNHF-UHFFFAOYSA-N
MW413.77 g/mol
LogP1.24
Rot. Bonds5

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1202473) has the molecular formula C16H14ClF2N5O4 and a molecular weight of 413.77 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1202473
Molecular FormulaC16H14ClF2N5O4
Molecular Weight413.77 g/mol
Exact Mass413.07
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)n(C)c1=O
InChIInChI=1S/C16H14ClF2N5O4/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-9-3-5-10(6-4-9)28-16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25)
InChIKeyAWZRZULBJFMNHF-UHFFFAOYSA-N
XLogP1.24
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1202473) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)n(C)c1=O.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is AWZRZULBJFMNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N5O4/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-9-3-5-10(6-4-9)28-16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 413.77 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1202473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).